ChemSpider 2D Image | QVXFFF &&d(acid) | C2DF3O2

QVXFFF &&d(acid)

  • Molecular FormulaC2DF3O2
  • Average mass115.030 Da
  • Monoisotopic mass114.999138 Da
  • ChemSpider ID64576
  • Non-standard isotope - Non-standard isotope

More details:

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

2,2,2-Trifluoroacetic acid-d
Acetic acid-d, 2,2,2-trifluoro- [ACD/Index Name]
Acide trifluoro(2H)acétique [French] [ACD/IUPAC Name]
Deuterotrifluoroacetic acid
QVXFFF &&d(acid)
Trifluor(2H)essigsäure [German] [ACD/IUPAC Name]
Trifluoro(2H)acetic acid [ACD/IUPAC Name]
Trifluoro(2H)acetic acid
Trifluoroacetic (2H)acid

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


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

Density: 1.6±0.1 g/cm3
Boiling Point: 72.2±35.0 °C at 760 mmHg
Vapour Pressure: 96.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.6±6.0 kJ/mol
Flash Point: -2.5±25.9 °C
Index of Refraction: 1.294
Molar Refractivity: 13.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -3.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 5.3±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 72.6±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  116  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -15.2 deg C
    BP  (exp database):  73 deg C
    VP  (exp database):  1.10E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.745e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91486 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.11E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -5.343  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2455
   Biowin2 (Non-Linear Model)     :   0.0257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7988  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7944  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6062
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0229
 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):  1.47E+004 Pa (110 mm Hg)
  Log Koa (Koawin est  ): 5.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-010 
       Octanol/air (Koa) model:  1.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-009 
       Mackay model           :  1.64E-008 
       Octanol/air (Koa) model:  1.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5200 E-12 cm3/molecule-sec
      Half-Life =    20.569 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.738
      Log Koc:  0.437 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       5633  hours   (234.7 days)
    Half-Life from Model Lake : 6.154E+004  hours   (2564 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.05            2.14e+003    1000       
   Water     38.9            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.0734          3.24e+003    0          
     Persistence Time: 521 hr


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