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ChemSpider 2D Image | azoxystrobin | C22H17N3O5

azoxystrobin

  • Molecular FormulaC22H17N3O5
  • Average mass403.388 Da
  • Monoisotopic mass403.116821 Da
  • ChemSpider ID2298772
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-2-(2-{[6-(2-Cyanophénoxy)-4-pyrimidinyl]oxy}phényl)-3-méthoxyacrylate de méthyle [French] [ACD/IUPAC Name]
131860-33-8 [RN]
azoxystrobin [BSI] [ISO] [Wiki]
azoxystrobine [French] [ISO]
Benzeneacetic acid, 2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-α-(methoxymethylene)-, methyl ester, (αE)- [ACD/Index Name]
ICI-A 5504
ICIA5504
Methyl (2E)-2-(2-{[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy}phenyl)-3-methoxyacrylate [ACD/IUPAC Name]
Methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyacrylate
Methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:40909 [DBID]
46160_RIEDEL [DBID]
HSDB 7017 [DBID]
Icia 5504 [DBID]
ICIA-5504 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.040456712 GlaxoSmithKline Malaria Set
  • Gas Chromatography
    • Retention Index (Kovats):

      3210 (estimated with error: 89) NIST Spectra mainlib_318704, replib_290296
    • Retention Index (Normal Alkane):

      3083 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 131860338; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      3047.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 131860338; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      3076.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 131860338; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 581.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.3±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 106.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 286.37
ACD/KOC (pH 5.5): 1996.55
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 286.38
ACD/KOC (pH 7.4): 1996.55
Polar Surface Area: 104 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 300.1±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.58
    Log Kow (Exper. database match) =  2.50
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-010  (Modified Grain method)
    MP  (exp database):  116 deg C
    VP  (exp database):  8.25E-13 mm Hg at 25 deg C
    Subcooled liquid VP: 6.55E-012 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.61
       log Kow used: 2.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  10 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.623 mg/L
    Wat Sol (Exper. database match) =  10.00
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-014  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 6.91E-14  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.263E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (exp database)
  Log Kaw used:  -11.549  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  14.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9531
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2406  (months      )
   Biowin4 (Primary Survey Model) :   3.5740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4085
   Biowin6 (MITI Non-Linear Model):   0.0671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0803
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.73E-010 Pa (6.55E-012 mm Hg)
  Log Koa (Koawin est  ): 14.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+003 
       Octanol/air (Koa) model:  27.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1909 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.720 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  740.2
      Log Koc:  2.869 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.225 (BCF = 16.79)
       log Kow used: 2.50 (expkow database)

 Volatilization from Water:
    Henry LC:  6.91E-014 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.702E+010  hours   (7.091E+008 days)
    Half-Life from Model Lake : 1.856E+011  hours   (7.735E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.49e-006       1.77         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr




                    

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