ChemSpider 2D Image | 3,3,3-Trifluoro-2-(trifluoromethyl)propanoic acid | C4H2F6O2

3,3,3-Trifluoro-2-(trifluoromethyl)propanoic acid

  • Molecular FormulaC4H2F6O2
  • Average mass196.048 Da
  • Monoisotopic mass195.995895 Da
  • ChemSpider ID341699

More details:

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

3,3,3-Trifluor-2-(trifluormethyl)propansäure [German] [ACD/IUPAC Name]
3,3,3-Trifluoro-2-(trifluoromethyl)propanoic acid [ACD/IUPAC Name]
3,3,3-TRIFLUORO-2-(TRIFLUOROMETHYL)PROPIONIC ACID
564-10-3 [RN]
Acide 3,3,3-trifluoro-2-(trifluorométhyl)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3,3,3-trifluoro-2-(trifluoromethyl)- [ACD/Index Name]
(2H-Hexafluoroisobutyric acid)
[564-10-3] [RN]
10/3/564
2-(Trifluoromethyl)-3,3,3-trifluoropropionic acid
More...

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

MFCD00464165 [DBID]
180106_ALDRICH [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 113.6±35.0 °C at 760 mmHg
Vapour Pressure: 13.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 38.8±6.0 kJ/mol
Flash Point: 22.5±25.9 °C
Index of Refraction: 1.302
Molar Refractivity: 23.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 19.7±3.0 dyne/cm
Molar Volume: 122.3±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3133
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1388.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-005  atm-m3/mole
   Group Method:   5.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -2.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3139
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1046  (months      )
   Biowin4 (Primary Survey Model) :   3.4017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3637
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8570
 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):  1.79E+003 Pa (13.4 mm Hg)
  Log Koa (Koawin est  ): 4.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-009 
       Octanol/air (Koa) model:  6.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-008 
       Mackay model           :  1.34E-007 
       Octanol/air (Koa) model:  5.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5273 E-12 cm3/molecule-sec
      Half-Life =    20.283 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.75E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.78
      Log Koc:  1.566 

 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: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      158.2  hours   (6.591 days)
    Half-Life from Model Lake :       1843  hours   (76.79 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.27            487          1000       
   Water     34              1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement