ChemSpider 2D Image | (Trifluoroacetyl)oxonium | C2H2F3O2


  • Molecular FormulaC2H2F3O2
  • Average mass115.031 Da
  • Monoisotopic mass115.000137 Da
  • ChemSpider ID3515506
  • Charge - Charge

More details:

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

(2,2,2-Trifluoroacétyl)oxonium [French] [ACD/IUPAC Name]
(Trifluoracetyl)oxonium [German] [ACD/IUPAC Name]
(Trifluoroacetyl)oxonium [ACD/IUPAC Name]
Oxonium, (2,2,2-trifluoroacetyl)- [ACD/Index Name]

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

Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 17 Å2
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -83.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -156.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E+004  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69353 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1724
   Biowin2 (Non-Linear Model)     :   0.0135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4320  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4221
   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):  1.25E+006 Pa (9.36E+003 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-012 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.68E-011 
       Mackay model           :  1.92E-010 
       Octanol/air (Koa) model:  not available

 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): 1.4E-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 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000115 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      6.553  hours
    Half-Life from Model Lake :      161.4  hours   (6.726 days)

 Removal In Wastewater Treatment:
    Total removal:              52.08  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.98  percent
    Total to Air:               51.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47.2            1e+005       1000       
   Water     47.4            900          1000       
   Soil      5.37            1.8e+003     1000       
   Sediment  0.0909          8.1e+003     0          
     Persistence Time: 179 hr


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