ChemSpider 2D Image | Isopropyl carbonofluoridate | C4H7FO2

Isopropyl carbonofluoridate

  • Molecular FormulaC4H7FO2
  • Average mass106.096 Da
  • Monoisotopic mass106.043007 Da
  • ChemSpider ID8461253

More details:

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

Carbonofluoridate d'isopropyle [French] [ACD/IUPAC Name]
Carbonofluoridic acid, 1-methylethyl ester [ACD/Index Name]
Isopropyl carbonofluoridate [ACD/IUPAC Name]
Isopropylcarbonofluoridat [German] [ACD/IUPAC Name]
461-71-2 [RN]
500023-95-0 [RN]
ISOPROPYL FLUOROMETHANOATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 75.1±23.0 °C at 760 mmHg
Vapour Pressure: 106.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.6±3.0 kJ/mol
Flash Point: 0.6±17.5 °C
Index of Refraction: 1.352
Molar Refractivity: 22.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.70
ACD/KOC (pH 5.5): 88.73
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.70
ACD/KOC (pH 7.4): 88.73
Polar Surface Area: 26 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 21.2±3.0 dyne/cm
Molar Volume: 103.9±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  65.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -92.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  160  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.659e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33236 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 :   9.70E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.400E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -0.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9647  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3640
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5111
 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):  2.08E+004 Pa (156 mm Hg)
  Log Koa (Koawin est  ): 1.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-010 
       Octanol/air (Koa) model:  3.33E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-009 
       Mackay model           :  1.15E-008 
       Octanol/air (Koa) model:  2.66E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4386 E-12 cm3/molecule-sec
      Half-Life =     3.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.37E-009 (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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.0097 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.113  hours
    Half-Life from Model Lake :      98.51  hours   (4.105 days)

 Removal In Wastewater Treatment:
    Total removal:              79.24  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.58  percent
    Total to Air:               78.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.9            74.7         1000       
   Water     57.7            360          1000       
   Soil      3.31            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 109 hr

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