ChemSpider 2D Image | 4,4,4-Trifluoro-3-(trifluoromethyl)butanoic acid | C5H4F6O2

4,4,4-Trifluoro-3-(trifluoromethyl)butanoic acid

  • Molecular FormulaC5H4F6O2
  • Average mass210.074 Da
  • Monoisotopic mass210.011551 Da
  • ChemSpider ID2062354

More details:

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

17327-33-2 [RN]
4,4,4-Trifluor-3-(trifluormethyl)butansäure [German] [ACD/IUPAC Name]
4,4,4-Trifluoro-3-(trifluoromethyl)butanoic acid [ACD/IUPAC Name]
Acide 4,4,4-trifluoro-3-(trifluorométhyl)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4,4,4-trifluoro-3-(trifluoromethyl)- [ACD/Index Name]
[17327-33-2] [RN]
3,3-Bis(trifluoromethyl)propanoic acid
3,3-Bis(trifluoromethyl)propanoic acid, 4,4,4-Trifluoro-3-(trifluoromethyl)butyric acid
3,3-Bis(trifluoromethyl)propanoic acid; 4,4,4-Trifluoro-3-(trifluoromethyl)butyric acid
3-bis(trifluoromethyl)propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00236630 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 138.8±35.0 °C at 760 mmHg
    Vapour Pressure: 3.8±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 41.5±6.0 kJ/mol
    Flash Point: 37.7±25.9 °C
    Index of Refraction: 1.321
    Molar Refractivity: 27.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): -0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.32
    ACD/LogD (pH 7.4): -1.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 11.0±0.5 10-24cm3
    Surface Tension: 21.1±3.0 dyne/cm
    Molar Volume: 138.9±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1010
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  432.07 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 :   7.95E-005  atm-m3/mole
   Group Method:   5.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -2.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3206
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0736  (months      )
   Biowin4 (Primary Survey Model) :   3.3814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3713
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8830
 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):  627 Pa (4.7 mm Hg)
  Log Koa (Koawin est  ): 4.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E-009 
       Octanol/air (Koa) model:  1.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-007 
       Mackay model           :  3.83E-007 
       Octanol/air (Koa) model:  1.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3936 E-12 cm3/molecule-sec
      Half-Life =     7.675 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    92.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.78E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.46
      Log Koc:  1.823 

 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: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      149.6  hours   (6.232 days)
    Half-Life from Model Lake :       1753  hours   (73.05 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.57  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.09            184          1000       
   Water     23.5            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  0.146           1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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