ChemSpider 2D Image | bromfenvinfos | C12H14BrCl2O4P

bromfenvinfos

  • Molecular FormulaC12H14BrCl2O4P
  • Average mass404.021 Da
  • Monoisotopic mass401.919006 Da
  • ChemSpider ID94780

More details:






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

(EZ)-2-Bromo-1-(2,4-dichlorophenyl)vinyl Diethyl Phosphate
2-Brom-1-(2,4-dichlorphenyl)vinyl-diethylphosphat
2-Brom-1-(2,4-dichlorphenyl)vinyl-diethylphosphat [German] [ACD/IUPAC Name]
2-BROMO-1-(2,4-DICHLOROPHENYL)ETHENYL DIETHYL PHOSPHATE
2-Bromo-1-(2,4-dichlorophenyl)vinyl diethyl phosphate [ACD/IUPAC Name]
33399-00-7 [RN]
bromfenvinfos [ISO]
Phosphate de 2-bromo-1-(2,4-dichlorophényl)vinyle et de diéthyle [French] [ACD/IUPAC Name]
Phosphoric acid, 2-bromo-1-(2,4-dichlorophenyl)ethenyl diethyl ester [ACD/Index Name]
[2-bromo-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 409.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 201.3±28.7 °C
Index of Refraction: 1.553
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 683.65
ACD/KOC (pH 5.5): 3722.01
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 683.65
ACD/KOC (pH 7.4): 3722.01
Polar Surface Area: 55 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 263.6±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-007  (Modified Grain method)
    Subcooled liquid VP: 3.02E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.012
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.655 mg/L

 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 :   1.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.308E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -6.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4581
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0758  (months      )
   Biowin4 (Primary Survey Model) :   3.4349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0955
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4507
 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):  0.000403 Pa (3.02E-006 mm Hg)
  Log Koa (Koawin est  ): 10.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00745 
       Octanol/air (Koa) model:  0.00471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.212 
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1297 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.066 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.294000 E-17 cm3/molecule-sec
      Half-Life =     3.898 Days (at 7E11 mol/cm3)
      Half-Life =     93.551 Hrs
   Fraction sorbed to airborne particulates (phi): 0.293 (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 = 1.636 (BCF = 43.25)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.23E+004  hours   (3429 days)
    Half-Life from Model Lake :  8.98E+005  hours   (3.742E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.0458          3.96         1000       
   Water     10.5            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  3.57            1.3e+004     0          
     Persistence Time: 2.22e+003 hr




                    

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