ChemSpider 2D Image | 1-(Benzyloxy)-2,2,2-trichloroethyl propionate | C12H13Cl3O3

1-(Benzyloxy)-2,2,2-trichloroethyl propionate

  • Molecular FormulaC12H13Cl3O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5291860

More details:

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

1-(Benzyloxy)-2,2,2-trichlorethylpropionat [German] [ACD/IUPAC Name]
1-(Benzyloxy)-2,2,2-trichloroethyl propionate [ACD/IUPAC Name]
Ethanol, 2,2,2-trichloro-1-(phenylmethoxy)-, propanoate [ACD/Index Name]
Propionate de 1-(benzyloxy)-2,2,2-trichloroéthyle [French] [ACD/IUPAC Name]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000384 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):  9.207
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.42 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   8.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.785E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0360
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9325  (months      )
   Biowin4 (Primary Survey Model) :   3.1670  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1858
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1133
 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):  0.0512 Pa (0.000384 mm Hg)
  Log Koa (Koawin est  ): 9.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-005 
       Octanol/air (Koa) model:  0.00178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00211 
       Mackay model           :  0.00467 
       Octanol/air (Koa) model:  0.125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5424 E-12 cm3/molecule-sec
      Half-Life =     1.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  341.3
      Log Koc:  2.533 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.110E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.806  days   
  Kb Half-Life at pH 7:      88.061  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.056 (BCF = 113.9)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.164E+005  hours   (4849 days)
    Half-Life from Model Lake :  1.27E+006  hours   (5.291E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.0396          34           1000       
   Water     9.37            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.987           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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