ChemSpider 2D Image | Fluoroacetyl chloride | C2H2ClFO

Fluoroacetyl chloride

  • Molecular FormulaC2H2ClFO
  • Average mass96.488 Da
  • Monoisotopic mass95.977821 Da
  • ChemSpider ID9282

More details:

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

206-623-6 [EINECS]
2-fluoroacetyl chloride
359-06-8 [RN]
Acetyl chloride, 2-fluoro- [ACD/Index Name]
Acetyl chloride, fluoro-
Chlorure de fluoroacétyle [French] [ACD/IUPAC Name]
Fluoracetylchlorid [German] [ACD/IUPAC Name]
Fluoroacetyl chloride [ACD/IUPAC Name] [Wiki]
2-fluoroethanoyl chloride
4-02-00-00454 [Beilstein]
More...

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

0CQX1ANG4H [DBID]
BRN 1739051 [DBID]
HSDB 6327 [DBID]
TL 670 [DBID]
UNII:0CQX1ANG4H [DBID]
UNII-0CQX1ANG4H [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 49.8±10.0 °C at 760 mmHg
    Vapour Pressure: 294.4±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 29.3±3.0 kJ/mol
    Flash Point: -16.1±19.0 °C
    Index of Refraction: 1.353
    Molar Refractivity: 16.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.66
    ACD/KOC (pH 5.5): 50.08
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.66
    ACD/KOC (pH 7.4): 50.08
    Polar Surface Area: 17 Å2
    Polarizability: 6.5±0.5 10-24cm3
    Surface Tension: 22.7±3.0 dyne/cm
    Molar Volume: 75.5±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  60.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -79.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  209  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.403e+005
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.033e+005 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 :   1.32E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.797E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -1.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7016
   Biowin2 (Non-Linear Model)     :   0.8373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9859  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4919
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  2.73E+004 Pa (205 mm Hg)
  Log Koa (Koawin est  ): 0.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-010 
       Octanol/air (Koa) model:  1.34E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.96E-009 
       Mackay model           :  8.78E-009 
       Octanol/air (Koa) model:  1.07E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0059 E-12 cm3/molecule-sec
      Half-Life =  1818.324 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.37E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.272
      Log Koc:  0.631 

 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: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.00132 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.438  hours
    Half-Life from Model Lake :      98.05  hours   (4.086 days)

 Removal In Wastewater Treatment:
    Total removal:              36.29  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.22  percent
    Total to Air:               35.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       46.9            4.36e+004    1000       
   Water     42.4            360          1000       
   Soil      10.6            720          1000       
   Sediment  0.0778          3.24e+003    0          
     Persistence Time: 166 hr

    Click to predict properties on the Chemicalize site


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