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ChemSpider 2D Image | Acetyl fluoride | C2H3FO

Acetyl fluoride

  • Molecular FormulaC2H3FO
  • Average mass62.043 Da
  • Monoisotopic mass62.016792 Da
  • ChemSpider ID10731

More details:






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

Acetyl fluoride [ACD/Index Name] [ACD/IUPAC Name]
Acetylfluorid [German] [ACD/IUPAC Name]
Fluorure d'acétyle [French] [ACD/IUPAC Name]
209-188-0 [EINECS]
4-02-00-00393 [Beilstein]
557-99-3 [RN]
acetyl fluoride 96%
AP2800000
Fluorid kyseliny octove [Czech]
fluoromethyl ketone
More...

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

176257_ALDRICH [DBID]
BRN 1733308 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 20.8±0.0 °C at 760 mmHg
Vapour Pressure: 888.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.8±3.0 kJ/mol
Flash Point: -14.5±12.9 °C
Index of Refraction: 1.287
Molar Refractivity: 11.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 35.32
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 35.32
Polar Surface Area: 17 Å2
Polarizability: 4.6±0.5 10-24cm3
Surface Tension: 15.1±3.0 dyne/cm
Molar Volume: 64.1±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) =  -0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  20.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  881  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -84 deg C
    BP  (exp database):  20.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.423e+005
       log Kow used: -0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1621e+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 :   1.56E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.659E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.79  (KowWin est)
  Log Kaw used:  -1.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7180
   Biowin2 (Non-Linear Model)     :   0.8936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7582  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5453
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  1.17E+005 Pa (880 mm Hg)
  Log Koa (Koawin est  ): 0.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-011 
       Octanol/air (Koa) model:  6.24E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.24E-010 
       Mackay model           :  2.05E-009 
       Octanol/air (Koa) model:  4.99E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0091 E-12 cm3/molecule-sec
      Half-Life =  1173.835 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.211
      Log Koc:  0.345 

 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: -0.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.00156 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.099  hours
    Half-Life from Model Lake :      78.04  hours   (3.252 days)

 Removal In Wastewater Treatment:
    Total removal:              39.88  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.17  percent
    Total to Air:               38.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48.2            2.82e+004    1000       
   Water     42.5            360          1000       
   Soil      9.31            720          1000       
   Sediment  0.0778          3.24e+003    0          
     Persistence Time: 162 hr




                    

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