ChemSpider 2D Image | Ethyl fluoroformate | C3H5FO2

Ethyl fluoroformate

  • Molecular FormulaC3H5FO2
  • Average mass92.069 Da
  • Monoisotopic mass92.027359 Da
  • ChemSpider ID454623

More details:

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

Carbonofluoridate d'éthyle [French] [ACD/IUPAC Name]
Carbonofluoridic acid, ethyl ester [ACD/Index Name]
Ethyl carbonofluoridate [ACD/IUPAC Name]
Ethyl fluoridocarbonate
Ethyl fluoroformate
Ethylcarbonofluoridat [German] [ACD/IUPAC Name]
461-64-3 [RN]
FCO2C2H5

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

Density: 1.1±0.1 g/cm3
Boiling Point: 53.2±23.0 °C at 760 mmHg
Vapour Pressure: 257.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.6±3.0 kJ/mol
Flash Point: -12.1±17.5 °C
Index of Refraction: 1.333
Molar Refractivity: 17.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.29
ACD/KOC (pH 5.5): 62.92
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.29
ACD/KOC (pH 7.4): 62.92
Polar Surface Area: 26 Å2
Polarizability: 7.1±0.5 10-24cm3
Surface Tension: 20.8±3.0 dyne/cm
Molar Volume: 87.0±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  55.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  239  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.635e+004
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59265 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 :   7.30E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.364E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -0.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9957  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5054
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.15E+004 Pa (236 mm Hg)
  Log Koa (Koawin est  ): 0.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-011 
       Octanol/air (Koa) model:  1.68E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-009 
       Mackay model           :  7.63E-009 
       Octanol/air (Koa) model:  1.34E-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): 5.54E-009 (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: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.0073 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.056  hours
    Half-Life from Model Lake :      91.98  hours   (3.832 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.65  percent
    Total to Air:               73.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       45.4            154          1000       
   Water     51.1            360          1000       
   Soil      3.38            720          1000       
   Sediment  0.0953          3.24e+003    0          
     Persistence Time: 123 hr

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