Related Searches: Azoxystrobin

Azoxystrobin(CAS No. 131860-33-8)

Azoxystrobin C22H17N3O5 (cas 131860-33-8) Molecular Structure

131860-33-8 Structure

Identification and Related Records

【Name】
Azoxystrobin
【CAS Registry number】
131860-33-8
【Synonyms】
Benzeneaceticacid, 2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-a-(methoxymethylene)-,methyl ester, (E)-
Amistar
【Molecular Formula】
C22H17N3O5 (Products with the same molecular formula)
【Molecular Weight】
403.39
【Inchi】
InChI=1/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
【InChIKey】
WFDXOXNFNRHQEC-GHRIWEEISA-N
【Canonical SMILES】
COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC
【Isomers smiles】
CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC
【MOL File】
131860-33-8.mol

Chemical and Physical Properties

【Appearance】
white crystalline
【Density】
1.34(20℃)
【Melting Point】
118 - 119
【Boiling Point】
581.3 °C at 760 mmHg
【Vapour】
1.67E-13mmHg at 25°C
【Refractive Index】
1.626
【Flash Point】
305.3 °C
【Water】
6g/L at 20℃
【Solubilities】
6mg/L in water,Slightly soluble in n-hexane, n-octanol, soluble in methanol, toluene, acetone,ethyl acetate, acetonitrile, dichloromethane.
【Color/Form】
White solid
Powdery
【Stability】
Stable at normal temperatures and pressures.
【Storage temp】
0-6°C
【Computed Properties】
Molecular Weight:403.38748 [g/mol]
Molecular Formula:C22H17N3O5
XLogP3-AA:3.7
H-Bond Donor:0
H-Bond Acceptor:6
Rotatable Bond Count:8
Exact Mass:403.116821
MonoIsotopic Mass:403.116821
Topological Polar Surface Area:104
Heavy Atom Count:30
Formal Charge:0
Complexity:646
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
Feature 3D Acceptor Count:4
Feature 3D Cation Count:1
Feature 3D Ring Count:3
Effective Rotor Count:8
Conformer Sampling RMSD:1.2
CID Conformer Count:288

Safety and Handling

【Hazard Codes】
T:Toxic
【Risk Statements】
R23;R50/53
【Safety Statements 】
S22;S45;S60;S61
【HazardClass】
6.1
【Safety】

Hazard Codes:?ToxicTDangerousN
Risk Statements: 23-50/53
R23: Toxic by inhalation.
R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 22-45-60-61
S22: Do not breathe dust.?
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S60: This material and its container must be disposed of as hazardous waste.?
S61: Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 2811
Moderately toxic by inhalation. When heated to decomposition it emits toxic vapors of NOx.

【PackingGroup 】
III
【Transport】
UN 2811
【Formulations/Preparations】
Wettable granules
Flowable concentrate
【Octanol/Water Partition Coefficient】
log Kow = 2.50
【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

Prepn: JM Clough et al, EP 382,375 (1990 to ICI); eidem, US 5,395,837 (1995 to Zeneca). Comprehensive description: JR Godwin et al., Brigton Crop Prot Conf - Pest Dis 1992, 435-442.
【Usage】

Agricultural fungicide.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
The rate constant for the vapor-phase reaction of azoxystrobin with photochemically-produced hydroxyl radicals has been estimated as 4.7X10-11 cu cm/molecule-sec at 25 deg C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 8.2 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). The rate constant for the vapor-phase reaction of azoxystrobin with ozone has been estimated as 1.1X10-16 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(1). This corresponds to an atmospheric half-life of about 2.6 days at an atmospheric concentration of 7X10+11 ozone molecules per cu cm(2). A base-catalyzed second-order hydrolysis rate constant of 2.1X10-3 L/mole-sec(SRC) was estimated using a structure estimation method(3); this corresponds to half-lives of 11 and 110 years at pH values of 7 and 8, respectively(3).

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