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2,2-Dibromo-3-Nitrilopropionamide(CAS No. 10222-01-2)

2,2-Dibromo-3-Nitrilopropionamide C3H2Br2N2O (cas 10222-01-2) Molecular Structure

10222-01-2 Structure

Identification and Related Records

【CAS Registry number】
2,2-Dibromo-3-Nitrilo propionamide
【Molecular Formula】
C3H2Br2N2O (Products with the same molecular formula)
【Molecular Weight】
【Canonical SMILES】
【MOL File】

Chemical and Physical Properties

Colorless to yellow liquid with a moldy pungent odor
2.451 g/cm3
【Melting Point】
【Boiling Point】
221.5 °C at 760 mmHg
0.107mmHg at 25°C
【Refractive Index】
【Flash Point】
221.5 °C at 760 mmHg
Colorless to yellow liquid with a moldy pungent odor.
Colorless to yellow liquid with a moldy pungent odor.
White to "off white" crystalline solid
Stable, but may be moisture sensitive. Incompatible with strong oxidizing agents.
【Storage temp】
Keep in a cool, dry location in a tightly sealed container.
【Computed Properties】
Molecular Weight:241.86878 [g/mol]
Molecular Formula:C3H2Br2N2O
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:241.851341
MonoIsotopic Mass:239.853388
Topological Polar Surface Area:66.9
Heavy Atom Count:8
Formal Charge:0
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:3
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:5

Safety and Handling

【Hazard Codes】
【Risk Statements】
【Safety Statements 】

Safety Information about 2,2-Dibromo-3-nitrilopropionamide (CAS NO.10222-01-2):
Hazard Codes:?CorrosiveC,HarmfulXn
Risk Statements: 34-43-20/21/22
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.?
R34: Causes burns.?
R43: May cause sensitization by skin contact.
Safety Statements: 26-36/37/39-45
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.?
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 1759 8/PG 3
WGK Germany: 3
RTECS: AB5956000
HazardClass: 6.1(b)
PackingGroup: III
Poison by ingestion and intravenous routes. A severe skin and eye irritant. When heated to decomposition it emits very toxic fumes of Br? and NOx. See also NITRILES.

【PackingGroup 】
【Skin, Eye, and Respiratory Irritations】
A severe skin & eye irritant.
USEPA/OPP Pesticide Code 101801; Trade Names: DBNPA, Slimicide 508, XD-7287L Antimicrobial, XD-1603.
Tablets, solid soluble concentrate, liquid soluble concentrate
【Reactivities and Incompatibilities】
Incompatible with bases, reducing substances & nucleophiles.
【Other Preventative Measures】
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.
【Protective Equipment and Clothing】
A severe skin & eye irritant.

General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.?
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Store in a cool, dry place. Store in a tightly closed container.

【Octanol/Water Partition Coefficient】
log Kow= 0.80 @ pH 7; 0.795 @ pH 5; 0.82 @ pH 9.0

Cyanide and its compounds are on the Community Right-To-Know List. EPA FIFRA 1988 pesticide subject to registration or re-registration. Reported in EPA TSCA Inventory.

【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

2,2-Dibromo-3-nitrilopropionamide was prepared by the acid-catalyzed bromination of cyanoacetamide. [Exner JH et al; J Agric Food Chem 21: 838-42 (1973)] PubMed Abstract


Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 65(SRC), determined from a log Kow of 0.80(2) and a regression-derived equation(3), indicates that 2,2-dibromo-3-nitrilopropionamide is expected to have high mobility in soil(SRC). Volatilization of 2,2-dibromo-3-nitrilopropionamide from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.9X10-8 atm-cu m/mole(SRC), derived from its vapor pressure, 9X10-4 mm Hg(2), and water solubility, 15,000 mg/l(2). 2,2-Dibromo-3-nitrilopropionamide is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(2). Biodegradation in soil may be an important environmental fate process; however, degradation in soil is expected to be due to both abiotic and biotic processes with the dominance of one process over another determined mainly by pH. Half-lives ranged from 4 to 25 hours in 7 different soils with pH values of 4.8 to 7.5(4).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 65(SRC), determined from a log Kow of 0.80(2) and a regression-derived equation(3), indicates that 2,2-dibromo-3-nitrilopropionamide is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 1.9X10-8 atm-cu m/mole(SRC), determined from its vapor pressure, 9X10-4 mm Hg(2) and water solubility, 15,000 mg/l(2). According to a classification scheme(4), an estimated BCF of 2.4(SRC), from its log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Degradation in water is due to both abiotic and biotic processes with the dominance of one process over another determined mainly by pH. Hydrolysis half-lives of 67 days, 63 hours, and 73 minutes were measured for 2,2-dibromo-3-nitrilopropionamide at pH 5, 7, and 9, respectively(2). Dibromoacetic acid is the major degradate at pH 5 while dibromoacetonitrile is the major degradate at pH values of 7 and 9(2). The half-life of 2,2-dibromo-3-nitrilopropionamide is less than 4 hours in anaerobic and aerobic metabolism studies(2). Degradates include oxalic acid, 2-cyanoacetamide, bromoacetamide, dibromoacetic acid, bromoacetic acid, and dibromoacetonitrile; the concentration of each degradate over time varies with the oxygen condition(2).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2,2-dibromo-3-nitrilopropionamide, which has a vapor pressure of 9X10-4 mm Hg at 25 deg C(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase 2,2-dibromo-3-nitrilopropionamide 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 8 days(SRC), calculated from its rate constant of 2.0X10-12 cu cm/molecule-sec at 25 deg C(SRC) determined using a structure estimation method(3). Particulate-phase 2,2-dibromo-3-nitrilopropionamide may be removed from the air by wet and dry deposition(SRC). Based on photolysis studies showing the degradation of 2,2-dibromo-3-nitrilopropionamide in aqueous solution in sunlight (99% loss in 28 days)(4), direct photolysis of this compound in the atmosphere is likely(SRC).

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