ChemSpider 2D Image | 2-Fluoro-2-methylpropanoyl chloride | C4H6ClFO

2-Fluoro-2-methylpropanoyl chloride

  • Molecular FormulaC4H6ClFO
  • Average mass124.541 Da
  • Monoisotopic mass124.009125 Da
  • ChemSpider ID11262040

More details:

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

2-Fluor-2-methylpropanoylchlorid [German] [ACD/IUPAC Name]
2-Fluoro-2-methylpropanoyl chloride [ACD/IUPAC Name]
Chlorure de 2-fluoro-2-méthylpropanoyle [French] [ACD/IUPAC Name]
Propanoyl chloride, 2-fluoro-2-methyl- [ACD/Index Name]
140616-89-3 [RN]
MFCD26516324

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

    Density: 1.1±0.0 g/cm3
    Boiling Point: 91.2±0.0 °C at 760 mmHg
    Vapour Pressure: 54.4±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 33.1±0.0 kJ/mol
    Flash Point: 8.9±0.0 °C
    Index of Refraction: 1.388
    Molar Refractivity: 25.6±0.0 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.92
    ACD/KOC (pH 5.5): 108.90
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.92
    ACD/KOC (pH 7.4): 108.90
    Polar Surface Area: 17 Å2
    Polarizability: 10.1±0.0 10-24cm3
    Surface Tension: 23.6±0.0 dyne/cm
    Molar Volume: 108.6±0.0 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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  85.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  78.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.949e+004
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54464 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 :   2.33E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.596E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -1.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5043
   Biowin2 (Non-Linear Model)     :   0.3815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4274
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  1.01E+004 Pa (75.7 mm Hg)
  Log Koa (Koawin est  ): 1.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E-010 
       Octanol/air (Koa) model:  5.64E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-008 
       Mackay model           :  2.38E-008 
       Octanol/air (Koa) model:  4.51E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3346 E-12 cm3/molecule-sec
      Half-Life =    31.970 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.73E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.741
      Log Koc:  0.989 

 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: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.00233 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.419  hours
    Half-Life from Model Lake :      109.1  hours   (4.544 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.03  percent
    Total to Air:               47.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.3            767          1000       
   Water     49              900          1000       
   Soil      6.57            1.8e+003     1000       
   Sediment  0.0961          8.1e+003     0          
     Persistence Time: 175 hr

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