ChemSpider 2D Image | Ethyl chloroformate | C3H5ClO2

Ethyl chloroformate

  • Molecular FormulaC3H5ClO2
  • Average mass108.524 Da
  • Monoisotopic mass107.997810 Da
  • ChemSpider ID10465

More details:

Featured data source

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

Carbonochloridate d'éthyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, ethyl ester [ACD/Index Name]
Ethyl carbonochloridate [ACD/IUPAC Name]
Ethyl chloroformate
Ethylcarbonochloridat [German] [ACD/IUPAC Name]
208-778-5 [EINECS]
52803-29-9 [RN]
541-41-3 [RN]
Carbonochloridic acid ethyl ester
Cathyl chloride

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

23131_FLUKA [DBID]
AI3-19852 [DBID]
BRN 0385653 [DBID]
MFCD00000644 [DBID]
TL 423 [DBID]
UN1182 [DBID]
ZINC02034866 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 95.0±0.0 °C at 760 mmHg
Vapour Pressure: 46.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.5±3.0 kJ/mol
Flash Point: 13.9±0.0 °C
Index of Refraction: 1.401
Molar Refractivity: 22.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.28
ACD/KOC (pH 5.5): 144.07
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.28
ACD/KOC (pH 7.4): 144.07
Polar Surface Area: 26 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 92.9±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  46.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80.6 deg C
    BP  (exp database):  95 deg C
    VP  (exp database):  2.24E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.206e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51881 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 :   3.12E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -0.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6959
   Biowin2 (Non-Linear Model)     :   0.8127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9593  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4391
   Biowin6 (MITI Non-Linear Model):   0.4605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  2.99E+003 Pa (22.4 mm Hg)
  Log Koa (Koawin est  ): 1.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-009 
       Octanol/air (Koa) model:  8.2E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-008 
       Mackay model           :  8.04E-008 
       Octanol/air (Koa) model:  6.56E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6617 E-12 cm3/molecule-sec
      Half-Life =     6.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.83E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.878
      Log Koc:  0.896 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.00312 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.259  hours
    Half-Life from Model Lake :      101.1  hours   (4.212 days)

 Removal In Wastewater Treatment:
    Total removal:              55.94  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.94  percent
    Total to Air:               54.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       42.6            154          1000       
   Water     50.2            360          1000       
   Soil      7.08            720          1000       
   Sediment  0.0956          3.24e+003    0          
     Persistence Time: 130 hr


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