ChemSpider 2D Image | CHLOROETHYL CHLOROFORMATE | C3H4Cl2O2

CHLOROETHYL CHLOROFORMATE

  • Molecular FormulaC3H4Cl2O2
  • Average mass142.969 Da
  • Monoisotopic mass141.958832 Da
  • ChemSpider ID454726

More details:






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

1-Chlorethylcarbonochloridat [German] [ACD/IUPAC Name]
1-Chloroethyl carbonochloridate [ACD/IUPAC Name]
1-Chloroethyl chloroformate
Carbonochloridate de 1-chloroéthyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, 1-chloroethyl ester [ACD/Index Name]
CHLOROETHYL CHLOROFORMATE
α-Chloroethyl chloroformate
[50893-53-3]
1-CHLORO ETHYL CHLORO FORMATE
1-Chloro ethyl chloroformate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

23178_FLUKA [DBID]
301485_ALDRICH [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 118.5±0.0 °C at 760 mmHg
Vapour Pressure: 16.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.7±3.0 kJ/mol
Flash Point: 40.6±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 27.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.68
ACD/KOC (pH 5.5): 163.52
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.68
ACD/KOC (pH 7.4): 163.52
Polar Surface Area: 26 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 104.7±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.662e+004
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35977 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -1.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5681
   Biowin2 (Non-Linear Model)     :   0.2944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2376
   Biowin6 (MITI Non-Linear Model):   0.0894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5760
 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):  1.45E+003 Pa (10.9 mm Hg)
  Log Koa (Koawin est  ): 2.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-009 
       Octanol/air (Koa) model:  3.52E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-008 
       Mackay model           :  1.65E-007 
       Octanol/air (Koa) model:  2.82E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2285 E-12 cm3/molecule-sec
      Half-Life =     8.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   104.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.18
      Log Koc:  1.086 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.0011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.857  hours
    Half-Life from Model Lake :      120.5  hours   (5.021 days)

 Removal In Wastewater Treatment:
    Total removal:              32.60  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.30  percent
    Total to Air:               31.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       34.3            209          1000       
   Water     51.6            900          1000       
   Soil      14              1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 181 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.662e+004
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35977 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -1.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5681
   Biowin2 (Non-Linear Model)     :   0.2944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2376
   Biowin6 (MITI Non-Linear Model):   0.0894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5760
 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):  1.45E+003 Pa (10.9 mm Hg)
  Log Koa (Koawin est  ): 2.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-009 
       Octanol/air (Koa) model:  3.52E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-008 
       Mackay model           :  1.65E-007 
       Octanol/air (Koa) model:  2.82E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2285 E-12 cm3/molecule-sec
      Half-Life =     8.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   104.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.18
      Log Koc:  1.086 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.0011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.857  hours
    Half-Life from Model Lake :      120.5  hours   (5.021 days)

 Removal In Wastewater Treatment:
    Total removal:              32.60  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.30  percent
    Total to Air:               31.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       34.3            209          1000       
   Water     51.6            900          1000       
   Soil      14              1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 181 hr




                    

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