Related Searches: ONDANSETRON

Ondansetron(CAS No. 99614-02-5)

Ondansetron C18H19N3O (cas 99614-02-5) Molecular Structure

99614-02-5 Structure

Identification and Related Records

【CAS Registry number】
GR 38032
GR 38032X
【Molecular Formula】
C18H19N3O (Products with the same molecular formula)
【Molecular Weight】
【Canonical SMILES】
【Isomers smiles】
【MOL File】

Chemical and Physical Properties

White to yellow crystals
1.27 g/cm3
【Melting Point】
231 - 232
【Boiling Point】
546 ºC at 760 mmHg
【Flash Point】
284 ºC
【Storage temp】
【Spectral properties】
Index of refraction: 1.4735 @ 22 deg C/D
【Computed Properties】
Molecular Weight:110.96986 [g/mol]
Molecular Formula:C3H4Cl2
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:1
Exact Mass:109.969006
MonoIsotopic Mass:109.969006
Topological Polar Surface Area:0
Heavy Atom Count:5
Formal Charge:0
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
T: Toxic;Xi: Irritant;
【Risk Statements】
【Safety Statements 】

A poison by intravenous route. Human systemic effects by intravenous route: jaundice. When heated to decomposition it emits toxic vapors of NOx.
Hazard Codes:?ToxicTIrritantXi
Risk Statements
R25: Toxic if swallowed.
R36/37/38: Irritating to eyes, respiratory system and skin .
Safety Statements
S45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S37/39: Wear suitable gloves and eye/face protection .
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
RTECS: FE6375500

【Skin, Eye, and Respiratory Irritations】
Severely irritating to skin, eyes, & mucous membranes. Prolonged contact with skin can cause severe burns.
Irritating to skin, eyes and respiratory tract.
Highly irritating to skin, eyes and all mucous membranes.
【Cleanup Methods】
PRECAUTIONS FOR "CARCINOGENS": A high-efficiency particulate arrestor (HEPA) or charcoal filters can be used to minimize amt of carcinogen in exhausted air ventilated safety cabinets, lab hoods, glove boxes or animal rooms ... Filter housing that is designed so that used filters can be transferred into plastic bag without contaminating maintenance staff is avail commercially. Filters should be placed in plastic bags immediately after removal ... The plastic bag should be sealed immediately ... The sealed bag should be labelled properly ... Waste liquids ... should be placed or collected in proper containers for disposal. The lid should be secured & the bottles properly labelled. Once filled, bottles should be placed in plastic bag, so that outer surface ... is not contaminated ... The plastic bag should also be sealed & labelled. ... Broken glassware ... should be decontaminated by solvent extraction, by chemical destruction, or in specially designed incinerators. /Chemical Carcinogens/
Eliminate all ignition sources. Approach release from upwind. Stop or control the leak, if this can be done without undue risk. Control runoff and isolate discharged material for proper disposal.
UN 2811 6.1/PG 3
【Fire Fighting Procedures】
Approach fire from upwind to avoid hazardous vapors and toxic decomposition products. Stop flow of liquid before extinguishing fire. Use water spray, dry chemical, foam, or carbon dioxide. Use water spray to keep fire-exposed containers cool.
【Fire Potential】
Flammable liquid. /1,3-Dichloropropene (cis and trans)/
A flammable liquid and dangerous fire hazard when exposed to heat, flame, or oxidizers.
USEPA/OPP Pesticide Code 029001; Trade Names: Mixture, componenet of; Vidden D, component of; Nemex, component of; Telone; NCI-CO3985; Telone II; Vorlex, component of (with 029002 & 068103).
Liquid ready-to-use: 78.3 to 94.0% multiple and single active ingredient products, respectively.
The commercial formulation is a mixture of (E)- & (Z)-isomers. It is used in a mixture with 1,2-dibromoethane (Dorlone) or with 1,2-dichloropropane (D-D Soil Fumigant, Nemex, Telone, & Vidden D).
Telone II contains approximately 89% cis- and trans-1,3-dichloropropene, 2.5% 1,2-dichloropropene, 1.5% of a trichloropropene isomer, and 1.0% epichlorhydrin. /Telone/
Tech product is 92-97% pure. It is a mixture of approximately equal quantities of (E)- and (Z)- isomers.
Mixtures: (1,3-dichloropropene +) 1,2-dichloropropane
【DOT Emergency Guidelines】
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. /Dichloropropenes/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Health: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. /Dichloropropenes/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering. /Dichloropropenes/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection. /Dichloropropenes/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Evacuation: Large spill: Consider initial downwind evacuation for at least 300 meters (1000 feet). Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. /Dichloropropenes/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Fire: Caution: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. Small fires: Dry chemical, CO2, water spray or alcohol-resistant foam. Do not use dry chemical extinguishers to control fires involving nitromethane or nitroethane. Large fires: Water spray, fog or alcohol-resistant foam. Do not use straight streams. Move containers from fire area if you can do it without risk. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn. /Dichloropropenes/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean non-sparking tools to collect absorbed material. Large spills: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor; but may not prevent ignition in closed spaces. /Dichloropropenes/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. Wash skin with soap and water. Keep victim warm and quiet. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. /Dichloropropenes/
【Reactivities and Incompatibilities】
Aluminum, magnesium, halogens, oxidizers [Note: Epichlorohydrin may be added as a stabilizer].
Reacts vigorously with oxidizing materials.
【Other Preventative Measures】
When handling or working with Telone II, wear clean body covering incl gloves & heavy footwear. Immediately remove contaminated coverings. Aerate & wash all protective clothing & gear thoroughly after use. ... If /protective/ gear becomes contaminated, immediately wash with soap & water. Never wear protective gear having odor of Telone II. Wash & aerate all protective gear thoroughly after use until all odor is gone. Destroy all contaminated leather goods. Observe all safety precautions on label.
... Whenever exposed to the atmosphere or when it is suspected that vapor is present in the atmosphere, approved respiratory protection must be used; also by tractor drivers, field applicators during calibration, filling operations and during small spills, repairs, transfers, sampling, or when working in poorly ventilated areas.
PRECAUTIONS FOR "CARCINOGENS": Smoking, drinking, eating, storage of food or of food & beverage containers or utensils, & the application of cosmetics should be prohibited in any laboratory. All personnel should remove gloves, if worn, after completion of procedures in which carcinogens have been used. They should ... wash ... hands, preferably using dispensers of liq detergent, & rinse ... thoroughly. Consideration should be given to appropriate methods for cleaning the skin, depending on nature of the contaminant. No standard procedure can be recommended, but the use of organic solvents should be avoided. Safety pipettes should be used for all pipetting. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": In animal laboratory, personnel should remove their outdoor clothes & wear protective suits (preferably disposable, one-piece & close-fitting at ankles & wrists), gloves, hair covering & overshoes. ... Clothing should be changed daily but ... discarded immediately if obvious contamination occurs ... /also,/ workers should shower immediately. In chemical laboratory, gloves & gowns should always be worn ... however, gloves should not be assumed to provide full protection. Carefully fitted masks or respirators may be necessary when working with particulates or gases, & disposable plastic aprons might provide addnl protection. If gowns are of distinctive color, this is a reminder that they should not be worn outside of lab. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": ... Operations connected with synth & purification ... should be carried out under well-ventilated hood. Analytical procedures ... should be carried out with care & vapors evolved during ... procedures should be removed. ... Expert advice should be obtained before existing fume cupboards are used ... & when new fume cupboards are installed. It is desirable that there be means for decreasing the rate of air extraction, so that carcinogenic powders can be handled without ... powder being blown around the hood. Glove boxes should be kept under negative air pressure. Air changes should be adequate, so that concn of vapors of volatile carcinogens will not occur. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Vertical laminar-flow biological safety cabinets may be used for containment of in vitro procedures ... provided that the exhaust air flow is sufficient to provide an inward air flow at the face opening of the cabinet, & contaminated air plenums that are under positive pressure are leak-tight. Horizontal laminar-flow hoods or safety cabinets, where filtered air is blown across the working area towards the operator, should never be used ... Each cabinet or fume cupboard to be used ... should be tested before work is begun (eg, with fume bomb) & label fixed to it, giving date of test & avg air-flow measured. This test should be repeated periodically & after any structural changes. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Principles that apply to chem or biochem lab also apply to microbiological & cell-culture labs ... Special consideration should be given to route of admin. ... Safest method of administering volatile carcinogen is by injection of a soln. Admin by topical application, gavage, or intratracheal instillation should be performed under hood. If chem will be exhaled, animals should be kept under hood during this period. Inhalation exposure requires special equipment. ... unless specifically required, routes of admin other than in the diet should be used. Mixing of carcinogen in diet should be carried out in sealed mixers under fume hood, from which the exhaust is fitted with an efficient particulate filter. Techniques for cleaning mixer & hood should be devised before expt begun. When mixing diets, special protective clothing &, possibly, respirators may be required. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": When ... admin in diet or applied to skin, animals should be kept in cages with solid bottoms & sides & fitted with a filter top. When volatile carcinogens are given, filter tops should not be used. Cages which have been used to house animals that received carcinogens should be decontaminated. Cage-cleaning facilities should be installed in area in which carcinogens are being used, to avoid moving of ... contaminated /cages/. It is difficult to ensure that cages are decontaminated, & monitoring methods are necessary. Situations may exist in which the use of disposable cages should be recommended, depending on type & amt of carcinogen & efficiency with which it can be removed. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": To eliminate risk that ... contamination in lab could build up during conduct of expt, periodic checks should be carried out on lab atmospheres, surfaces, such as walls, floors & benches, & ... interior of fume hoods & airducts. As well as regular monitoring, check must be carried out after cleaning-up of spillage. Sensitive methods are required when testing lab atmospheres. ... Methods ... should ... where possible, be simple & sensitive. ... /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Rooms in which obvious contamination has occurred, such as spillage, should be decontaminated by lab personnel engaged in expt. Design of expt should ... avoid contamination of permanent equipment. ... Procedures should ensure that maintenance workers are not exposed to carcinogens. ... Particular care should be taken to avoid contamination of drains or ventilation ducts. In cleaning labs, procedures should be used which do not produce aerosols or dispersal of dust, ie, wet mop or vacuum cleaner equipped with high-efficiency particulate filter on exhaust, which are avail commercially, should be used. Sweeping, brushing & use of dry dusters or mops should be prohibited. Grossly contaminated cleaning materials should not be re-used ... If gowns or towels are contaminated, they should not be sent to laundry, but ... decontaminated or burnt, to avoid any hazard to laundry personnel. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Doors leading into areas where carcinogens are used ... should be marked distinctively with appropriate labels. Access ... limited to persons involved in expt. ... A prominently displayed notice should give the name of the Scientific Investigator or other person who can advise in an emergency & who can inform others (such as firemen) on the handling of carcinogenic substances. /Chemical Carcinogens/
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
The worker should immediately wash the skin when it becomes contaminated.
Work clothing that becomes wet should be immediately removed due to its flammability hazard.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants.
【Protective Equipment and Clothing】
NIOSH or MSHA approved respiratory protection must be worn when Telone II is exposed to atmosphere or when conducting operations which vent to atmosphere. When in use, canisters or cartridges must be replaced daily or sooner if specified by manufacturer or at first sign of odor breakthrough, whichever ... /occurs/ first. NIOSH approved cartridges, such as Welsh 7400-IL, will be adequate for short term situations ... as ... above. /Telone II/
When very high concn of vapors ... expected (such as large spills in poorly ventilated areas) a self-contained or air-supplied respirator should be used. ... There are no protective clothing materials that are "completely" impervious. Rubber, vinyl protective gear, thin layers of polyethylene (minimum 1 mil), give short-term protection & must be immediately discarded upon contamination. Heavy (3 mil) polyethylene, rubber, neoprene provide longer term protection.
One-piece, long-sleeve, long pant coveralls, liquid proof hat, gloves, boots, and goggles or face shield. Product rapidly penetrates leather, and rubber boots should be worn.
PRECAUTIONS FOR "CARCINOGENS": ... Dispensers of liq detergent /should be available./ ... Safety pipettes should be used for all pipetting. ... In animal laboratory, personnel should ... wear protective suits (preferably disposable, one-piece & close-fitting at ankles & wrists), gloves, hair covering & overshoes. ... In chemical laboratory, gloves & gowns should always be worn ... however, gloves should not be assumed to provide full protection. Carefully fitted masks or respirators may be necessary when working with particulates or gases, & disposable plastic aprons might provide addnl protection. ... Gowns ... /should be/ of distinctive color, this is a reminder that they are not to be worn outside the laboratory. /Chemical Carcinogens/
Wear appropriate personal protective clothing to prevent skin contact.
Wear appropriate eye protection to prevent eye contact.
Eyewash fountains should be provided in areas where there is any possibility that workers could be exposed to the substance; this is irrespective of the recommendation involving the wearing of eye protection.
Facilities for quickly drenching the body should be provided within the immediate work area for emergency use where there is a possibility of exposure. [Note: It is intended that these facilities provide a sufficient quantity or flow of water to quickly remove the substance from any body areas likely to be exposed. The actual determination of what constitutes an adequate quick drench facility depends on the specific circumstances. In certain instances, a deluge shower should be readily available, whereas in others, the availability of water from a sink or hose could be considered adequate.]
Recommendations for respirator selection. Condition: At concentrations above the NIOSH REL, or where there is no REL, at any detectable concentration. Respirator Class(es): Any self-contained breathing apparatus that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode. Any supplied-air respirator that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode in combination with an auxiliary self-contained breathing apparatus operated in pressure-demand or other positive-pressure mode.
Recommendations for respirator selection. Condition: Escape from suddenly occurring respiratory hazards: Respirator Class(es): Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted organic vapor canister. Any appropriate escape-type, self-contained breathing apparatus.
【Octanol/Water Partition Coefficient】
log Kow = 1.82
【Disposal Methods】
Generators of waste (equal to or greater than 100 kg/mo) containing this contaminant, EPA hazardous waste number U084, must conform with USEPA regulations in storage, transportation, treatment and disposal of waste.
PRECAUTIONS FOR "CARCINOGENS": There is no universal method of disposal that has been proved satisfactory for all carcinogenic compounds & specific methods of chem destruction ... published have not been tested on all kinds of carcinogen-containing waste. ... summary of avail methods & recommendations ... /given/ must be treated as guide only. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": ... Incineration may be only feasible method for disposal of contaminated laboratory waste from biological expt. However, not all incinerators are suitable for this purpose. The most efficient type ... is probably the gas-fired type, in which a first-stage combustion with a less than stoichiometric air:fuel ratio is followed by a second stage with excess air. Some ... are designed to accept ... aqueous & organic-solvent solutions, otherwise it is necessary ... to absorb soln onto suitable combustible material, such as sawdust. Alternatively, chem destruction may be used, esp when small quantities ... are to be destroyed in laboratory. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": HEPA (high-efficiency particulate arrestor) filters ... can be disposed of by incineration. For spent charcoal filters, the adsorbed material can be stripped off at high temp & carcinogenic wastes generated by this treatment conducted to & burned in an incinerator. ... LIQUID WASTE: ... Disposal should be carried out by incineration at temp that ... ensure complete combustion. SOLID WASTE: Carcasses of lab animals, cage litter & misc solid wastes ... should be disposed of by incineration at temp high enough to ensure destruction of chem carcinogens or their metabolites. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": ... Small quantities of ... some carcinogens can be destroyed using chem reactions ... but no general rules can be given. ... As a general technique ... treatment with sodium dichromate in strong sulfuric acid can be used. The time necessary for destruction ... is seldom known ... but 1-2 days is generally considered sufficient when freshly prepd reagent is used. ... Carcinogens that are easily oxidizable can be destroyed with milder oxidative agents, such as saturated soln of potassium permanganate in acetone, which appears to be a suitable agent for destruction of hydrazines or of compounds containing isolated carbon-carbon double bonds. Concn or 50% aqueous sodium hypochlorite can also be used as an oxidizing agent. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Carcinogens that are alkylating, arylating or acylating agents per se can be destroyed by reaction with appropriate nucleophiles, such as water, hydroxyl ions, ammonia, thiols & thiosulfate. The reactivity of various alkylating agents varies greatly ... & is also influenced by the solubility of the agent in the reaction medium. To facilitate the complete reaction, it is suggested that the agents be dissolved in ethanol or similar solvents. ... No method should be applied ... until it has been thoroughly tested for its effectiveness & safety on material to be inactivated. For example, in case of destruction of alkylating agents, it is possible to detect residual compounds by reaction with 4-(4-nitrobenzyl)pyridine. /Chemical Carcinogens/
A potential candidate for fluidized bed incineration at a temperature range of 450 to 980 deg C and residence times of seconds for liquids and gases, and longer for solids. A potential candidate for rotary kiln incineration at a temperature range of 820 to 1,600 deg C and residence times of seconds for liquids and gases, and hours for solids. A potential candidate for liquid injection incineration at a temperature range of 650 to 1,600 deg C and a residence time of 0.1 to 2 seconds.
Mix with another combustible fuel. Care must be exercised to assure complete combustion to prevent the formation of phosgene. An acid scrubber is necessary to remove the halo acids produced. Recommendable methods: Incineration & evaporation. Peer review: Evaporation may be recommendable for small amt. (Peer-review conclusions of an IRPTC expert consultation (May 1985))

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

Usual industrial prepn is from 1,3-dichloro-2-propanol by dehydration with phosphorus oxychloride or with phosphorus pentaoxide in benzene.
Prepd from 1,2,3-trichloropropane with sodium hydroxide. ... from 3-chloro-2-propen-1-ol with phosphorus trichloride. From acrolein with phosphorus pentachloride /and from 3,3-dichloropropene by isomerization with concn hydrochloric acid/. From 3,3-dichloropropene by isomerization with concentrated hydrochloric acid.
Made by the high temperature chlorination of propylene to yield allyl chloride as a primary product. The 1,3-dichloropropene is separated from the heavy ends after removal of allyl chloride as an overhead product in distillation. /1,3-Dichloropropene mixture/
Propylene + chlorine (high-temperature chlorination; by-product of allyl chloride production)
The compounds cis- and trans-1,3-dichloropropene arise from a secondary reaction of allyl chloride, in which a further hydrogen atom is substituted by chlorine.
U.S. Production

(1974) 9.1X10+9 G
(1983) 1.63X10+10 g
(1979) Europe: 6-7 kilotons/yr (est)
Consumption Patterns

(1990-1995) 24,130,000 lbs active ingredient applied
The California State Department of Agriculture reported that in 1971 approximately 1,285 metric tons of pesticide containing 1,3-dichloropropene were used in that state.
(1995) 17-19.5X10+6 kg active ingredient

Used mainly as an antiemetic to treat nausea and vomiting following chemotherapy.

【Sampling Procedures】
Trapping method for soil fumigants, including 1,3- dichloropropene, in the atmosphere using solid adsorbents.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Pesticides designed to control insects that are harmful to man. The insects may be directly harmful, as those acting as disease vectors, or indirectly harmful, as destroyers of crops, food products, or textile fabrics.
【Biomedical Effects and Toxicity】
Absorption through skin occurred particularly when the liquid was confined or when in propylene glycol solution which retarded evaporation.
... Significant differences are apparent in the elimination rates of the cis and trans /isomers/ of 1,3-dichloropropene. /cis- and trans-1,3-Dichloropropene/
Kinetic data on the uptake of vapors of technical grade 1,3-dichloropropene (DCP) & resultant cis- & trans-1,3-dichloropropene blood concns were obtained in rats exposed to 30, 90, 300, or 900 ppm 1,3-dichloropropene for 3 hr. The uptake of 1,3-dichloropropene did not incr proportionately with increasing exposure concn due to an exposure level related decr in the respiratory ventilatory frequency of rats exposed to > or = 90 ppm 1,3-dichloropropene & the saturation of metab of 1,3-dichloropropene by rats exposed to > or = 300 ppm 1,3-dichloropropene. Absorption of inhaled 1,3-dichloropropene occurred primarily in the lower respiratory tract, although a small amount of the chemical was absorbed via the nasal mucosa, a known target tissue of inhaled 1,3-dichloropropene in rats. Following absorption, both isomers of 1,3-dichloropropene were, at PubMed Abstract
A biological monitoring study was carried out in the Dutch flower-bulb culture to determine the relationship between respiratory occupational exposure to Z- and E-1,3-dichloropropene and urinary excretion of two mercapturic acid metabolites, N-acetyl-S-(Z- and E-3-chloropropenyl-2)-L-cysteine. Urinary excretion of N-acetyl-S-(Z-3-chloropropenyl-2)-L-cysteine and N-acetyl-S-(E-3-chloropropenyl-2)-L-cysteine, either based on excretion rates or on creatinine excretion, followed first order elimination kinetics after exposure. Urinary half-lives of elimination were 5.0 + or - 1.2 hr for N-acetyl-S-(Z-3-chloropropenyl-2)-L-cysteine and 4.7 + or - 1.3 hr for N-acetyl-S-(E-3-chloropropenyl-2)-L-cysteine and were not statistically significantly different. Calculated coefficients of variation indicated that the half-life of elimination of N-acetyl-S-(Z-3-chloropropenyl-2)-L-cysteine and N-acetyl-S-(E-3-chloropropenyl-2)-L-cysteine were quite consistent inter- and intra-individually. Strong correlations (r > 0.93) were observed between respiratory 8 hour time weighted average (TWA) exposure to Z- and E-1,3-dichloropropene and complete cumulative urinary excretion of N-acetyl-S-(Z-3-chloropropenyl-2)-L-cysteine and N-acetyl-S-(E-3-chloropropenyl-2)-L-cysteine. Z-DCP yielded three times more mercapturic acid than E-1,3-dichloropropene, probably due to differences in metabolism. Z-1,3-dichloropropene and E-1,3-dichloropropene were excreted 45 and 14% as their respective mercapturic acid metabolites. A respiratory 8 hour TWA exposure to the Dutch occupational exposure limit of 5 mg M(-3) 1,3-Dichloropropene would result in a complete cumulative excretion of 14.4 mg (95% confidence interval: 11.7 - 17.0 mg) N-acetyl-S-(Z-3-chloropropenyl-2)-L-cysteine and 3.2 mg (95% confidence interval: 2.3-4.1 mg) N-acetyl-S-(E-3-chloropropenyl-2)-L-cysteine. [Van Welie R TH et al; Arch Environ Contam Toxicol 20 (1): 6-12 (1991)] PubMed Abstract
Groups of 8 adult Fischer 344 rats/sex were given non radiolabelled 1,3-dichloropropene at 5 mg/kg bw, in corn oil, by gavage, for 14 consecutive days, prior to a single dose of 5 mg 14C-1,3-dichloropropene/kg bw (actual 4.5 mg) (uniformly labeled) (96.3%; 53.3% cis- & 43.0% trans-), administered to 5 out of the 8 rats on day 15. The remaining 3 rats/sex were sacrificed. The distribution of radioactivity found in the tissues (4-6%) of repeatedly dosed rats, 2 rats of each sex, which had not been previously dosed, received a single gavage dose of 5 mg 14C-1,3-dichloropropene/kg bw. The urine was the major route of elimination of the radioactivity derived from 14C-1,3-dichloropropene, which ranged from 60-65% of the administered dose in 48 hr in the rats with repeated doses & a single dose. Elimination of 1,3-dichloropropene as 14/carbon dioxide/ was approx (average) 26% of the administrated radioactivity with about 4-5% of the dose eliminated in the feces, for all groups.
In rats, 1,3-dichloropropene is absorbed rapidly, after either inhalation or oral administration, and is eliminated principally by metabolism (glutathione conjugation) within 24-48 hours.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
Terrestrial Fate: Although field applications of 1,3-dichloropropene have shown between 15 and 80% decomposition, the large amount that can be absorbed (80 to 90%) can result in considerable residues existing months after application is completed.
TERRESTRIAL AND ATMOSPHERIC FATE: Fumigant mixtures of ... 1,3-dichloropropene are applied to the soil in liquid form, usually by means of a chisel applicator. Small amounts of these mixtures escape into the atmosphere by natural diffusion up through the soil profile, and some may leak into the atmosphere from the soil surface through inadequately sealed chisel shank holes. An estimate of the total amount of cis-dichloropropene lost to the atmosphere after a typical application of Telone R to a 30.5 cm depth in a warm, moist, sandy loam soil would amount to approximately 5 to 10%.
TERRESTRIAL FATE: Based on a classification scheme(1), Koc values of 20-42(2), indicate that 1,3-dichloropropene is expected to have very high mobility in soil(SRC). Volatilization of 1,3-dichloropropene from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 3.55X10-3 atm-cu m/mole(3). The potential for volatilization of 1,3-dichloropropene from dry soil surfaces may exist(SRC) based upon a vapor pressure of 34 mm Hg(4). The hydrolysis rate is temperature dependent, with half-lives of 1.5-20 and 91-100 days at 29 and 2 deg C, respectively, reported for the cis-isomer(5). Biodegradation in soil may be an important environmental fate process based on a half-life of 3-4 weeks(6).
AQUATIC FATE: Based on a classification scheme(1), Kocs ranging from 20-42(2) indicate that 1,3-dichloropropene is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(4) based upon a Henry's Law constant of 3.55X10-3 atm-cu m/mole(5). Using this Henry's Law constant and an estimation method(4), volatilization half-lives for a model river and model lake are 3 hrs and 4 days, respectively(SRC). 1,3-Dichloropropene undergoes hydrolysis in aqueous solution producing 3-chloroallyl alcohol(11). The half-life of the cis-isomer in aqueous solution is 20 days(11). The cis- and trans-isomers of 1,3-dichloropropene are hydrolyzed in wet soil to the corresponding 3-chloroallyl alcohol(6), with the 3-chloroallylacrylic acid as the hydrolytic end-product(6). The hydrolysis rate is temperature dependent, with half-lives of 1.5-20 and 91-100 days at 29 and 2 deg C, respectively, reported for the cis-isomer(7). According to a classification scheme(8), an estimated BCF of 5(SRC), from its log Kow of 1.82(3) and a regression-derived equation(9), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation in aquatic systems may be an important environmental fate process based on a half-life in soil of 3-4 weeks(10).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1,3-dichloropropene, which has a vapor pressure of 34 mm Hg at 20 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1,3-dichloropropene is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 2 days(SRC), calculated from its cis-/trans- average rate constant of 1.12X10-11 cu cm/molecule-sec at 25 deg C(SRC), determined using a structure estimation method(3). 1,3-Dichloropropene reacts with sunlight in the presence of free hydroxyl radicals with an estimated photolysis half-life of 7 to 12 hrs(4).

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