ChemSpider 2D Image | (E)-Chlorfenvinfos | C12H14Cl3O4P

(E)-Chlorfenvinfos

  • Molecular FormulaC12H14Cl3O4P
  • Average mass359.570 Da
  • Monoisotopic mass357.969513 Da
  • ChemSpider ID4526766

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-Chlorfenvinfos
(E)-2-Chlor-1-(2,4-dichlorphenyl)vinyl-diethylphosphat [German] [ACD/IUPAC Name]
(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate
(E)-2-Chloro-1-(2,4-dichlorophenyl)vinyl diethyl phosphate [ACD/IUPAC Name]
18708-86-6 [RN]
2-Chloro-1-(2,4-dichlorophenyl)-ethenyl diethyl phosphate
Chlorfenvinfos
Chlorfenvinphos [Wiki]
O,O-Diethyl O-[2-Chloro-1-(2,4-dichlorophenyl)vinyl] Phosphate
Phosphate de (E)-2-chloro-1-(2,4-dichlorophényl)vinyle et de diéthyle [French] [ACD/IUPAC Name]
More...

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

36551_RIEDEL [DBID]
45828_RIEDEL [DBID]
C8949 [DBID]
CGA 26351 [DBID]
ENT 24969 [DBID]
GC 4072 [DBID]
OMS 1328 [DBID]
SD 4072 [DBID]
SD 7859 [DBID]
Shell 4072 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2046 (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: 18708866; 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
      2048 (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: 18708866; 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
      2019.3 (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(2min) =>15C/min =>190C(4min) => 10C/min => 290C(6min); CAS no: 18708866; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goncalves, C.; Alpendurada, M.F., Solid-phase micro-extraction-gas chromatography-(tandem) mass spectrometry as a tool for pesticide residue analysis in water samples at high sensitivity and selectivity with confirmation capabilities, J. Chromatogr. A, 1026, 2004, 239-250.) NIST Spectra nist ri
      2013.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (0.5 min) ^ 30 0C/min -> 160 0C ^ 5 0C/min -> 290 0C (5 min) (total run time 34.8 min); CAS no: 18708866; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Holstege, D.M.; Scharberg, D.L.; Richardson, E.R.; Moller, G., Multiresidue screen for organophosphorus insecticides using gel permeation chromatography -- silica gel cleanup, J. Ass. Offic. Anal. Chem, 74(2), 1991, 394-399.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 396.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 298.9±35.5 °C
Index of Refraction: 1.534
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 581.59
ACD/KOC (pH 5.5): 3315.23
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 581.59
ACD/KOC (pH 7.4): 3315.23
Polar Surface Area: 55 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 261.8±3.0 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) =  4.15
    Log Kow (Exper. database match) =  3.81
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-006  (Modified Grain method)
    MP  (exp database):  -20 deg C
    BP  (exp database):  167-170 @ 0.5 mm Hg deg C
    VP  (exp database):  7.50E-06 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.022
       log Kow used: 3.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  124 mg/L (20 deg C)
        Exper. Ref:  BOWMAN,BT & SANS,WW (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.783 mg/L
    Wat Sol (Exper. database match) =  124.00
       Exper. Ref:  BOWMAN,BT & SANS,WW (1983)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.53E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.473E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (exp database)
  Log Kaw used:  -6.204  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4141
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9719  (months      )
   Biowin4 (Primary Survey Model) :   3.3630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0590
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0769
 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):  0.001 Pa (7.5E-006 mm Hg)
  Log Koa (Koawin est  ): 10.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  0.00254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0978 
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7847 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.221 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.300300 E-17 cm3/molecule-sec
      Half-Life =     3.816 Days (at 7E11 mol/cm3)
      Half-Life =     91.588 Hrs
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  591
      Log Koc:  2.772 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.454 (BCF = 28.42)
       log Kow used: 3.81 (expkow database)

 Volatilization from Water:
    Henry LC:  1.53E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 7.257E+004  hours   (3024 days)
    Half-Life from Model Lake : 7.918E+005  hours   (3.299E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0447          4.24         1000       
   Water     10.7            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  2.01            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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