ChemSpider 2D Image | Trifluoroacetyl fluoride | C2F4O

Trifluoroacetyl fluoride

  • Molecular FormulaC2F4O
  • Average mass116.014 Da
  • Monoisotopic mass115.988525 Da
  • ChemSpider ID61035

More details:

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

354-34-7 [RN]
Acetyl fluoride, 2,2,2-trifluoro- [ACD/Index Name]
Acetyl fluoride, trifluoro-
Fluorure de trifluoroacétyle [French] [ACD/IUPAC Name]
Trifluoracetylfluorid [German] [ACD/IUPAC Name]
Trifluoroacetyl fluoride [ACD/IUPAC Name]
(2R)-2-(2-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
[354-34-7] [RN]
2,2,2-trifluoroacetyl fluoride
206-558-3 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00042075 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 11.6±35.0 °C at 760 mmHg
Vapour Pressure: 1245.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.9±3.0 kJ/mol
Flash Point: -16.5±20.1 °C
Index of Refraction: 1.234
Molar Refractivity: 12.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.14
ACD/KOC (pH 5.5): 112.31
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.14
ACD/KOC (pH 7.4): 112.31
Polar Surface Area: 17 Å2
Polarizability: 4.7±0.5 10-24cm3
Surface Tension: 12.0±3.0 dyne/cm
Molar Volume: 80.5±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  1.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -109.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E+003  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  -59 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.146e+005
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48614 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 :   1.22E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.406E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -0.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1719
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4365
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  8.07E+005 Pa (6.05E+003 mm Hg)
  Log Koa (Koawin est  ): -0.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72E-012 
       Octanol/air (Koa) model:  2.1E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-010 
       Mackay model           :  2.98E-010 
       Octanol/air (Koa) model:  1.68E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.16E-010 (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: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.0122 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.151  hours
    Half-Life from Model Lake :      102.9  hours   (4.286 days)

 Removal In Wastewater Treatment:
    Total removal:              82.71  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.51  percent
    Total to Air:               82.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51              1e+005       1000       
   Water     47.3            900          1000       
   Soil      1.6             1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 168 hr

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