ChemSpider 2D Image | 2,2-Dichloroethyl chloroformate | C3H3Cl3O2

2,2-Dichloroethyl chloroformate

  • Molecular FormulaC3H3Cl3O2
  • Average mass177.414 Da
  • Monoisotopic mass175.919861 Da
  • ChemSpider ID490687

More details:

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

2,2-Dichlorethylcarbonochloridat [German] [ACD/IUPAC Name]
2,2-Dichloroethyl carbonochloridate [ACD/IUPAC Name]
2,2-Dichloroethyl chloroformate
Carbonochloridate de 2,2-dichloroéthyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, 2,2-dichloroethyl ester [ACD/Index Name]
2,2-Dichloroethyl chloridocarbonate
959032-68-9 [RN]
MFCD00013674

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

Density: 1.5±0.1 g/cm3
Boiling Point: 188.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 80.9±20.8 °C
Index of Refraction: 1.467
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.28
ACD/KOC (pH 5.5): 300.07
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.28
ACD/KOC (pH 7.4): 300.07
Polar Surface Area: 26 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 116.1±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7028
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14022 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 :   3.88E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.385E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -1.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4403
   Biowin2 (Non-Linear Model)     :   0.0386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1853
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6669
 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):  160 Pa (1.2 mm Hg)
  Log Koa (Koawin est  ): 2.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-008 
       Octanol/air (Koa) model:  1.78E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-007 
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  1.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8826 E-12 cm3/molecule-sec
      Half-Life =    12.119 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.46
      Log Koc:  1.351 

 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 = 0.117 (BCF = 1.31)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000388 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.369  hours
    Half-Life from Model Lake :      148.4  hours   (6.185 days)

 Removal In Wastewater Treatment:
    Total removal:              16.58  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.57  percent
    Total to Air:               14.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25              291          1000       
   Water     47.3            900          1000       
   Soil      27.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 247 hr

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