ChemSpider 2D Image | 2,2-Bis(trifluoromethyl)propanol | C5H6F6O

2,2-Bis(trifluoromethyl)propanol

  • Molecular FormulaC5H6F6O
  • Average mass196.091 Da
  • Monoisotopic mass196.032288 Da
  • ChemSpider ID2017861

More details:

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

1-Propanol, 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)- [ACD/Index Name]
2,2-Bis(trifluoromethyl)propanol
2927-17-5 [RN]
3,3,3-Trifluor-2-methyl-2-(trifluormethyl)-1-propanol [German] [ACD/IUPAC Name]
3,3,3-Trifluoro-2-methyl-2-(trifluoromethyl)-1-propanol [ACD/IUPAC Name]
3,3,3-Trifluoro-2-méthyl-2-(trifluorométhyl)-1-propanol [French] [ACD/IUPAC Name]
3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propan-1-ol
2,2-Bis(trifluoromethyl)propan-1-ol
2-Methyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol, 2,2-Bis(trifluoromethyl)-1-hydroxypropane
2-Methyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol; 2,2-Bis(trifluoromethyl)-1-hydroxypropane

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

MFCD00236080 [DBID]
ZINC02560081 [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: 134.7±35.0 °C at 760 mmHg
    Vapour Pressure: 3.4±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 43.4±6.0 kJ/mol
    Flash Point: 35.3±25.9 °C
    Index of Refraction: 1.315
    Molar Refractivity: 27.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.38
    ACD/KOC (pH 5.5): 210.80
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.38
    ACD/KOC (pH 7.4): 210.80
    Polar Surface Area: 20 Å2
    Polarizability: 11.0±0.5 10-24cm3
    Surface Tension: 17.7±3.0 dyne/cm
    Molar Volume: 141.4±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  79.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  56  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2619
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  452.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-004  atm-m3/mole
   Group Method:   9.52E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.517E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -1.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4118
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6878  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5116
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5810
 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):  7.17E+003 Pa (53.8 mm Hg)
  Log Koa (Koawin est  ): 3.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-010 
       Octanol/air (Koa) model:  1.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-008 
       Mackay model           :  3.35E-008 
       Octanol/air (Koa) model:  1.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3282 E-12 cm3/molecule-sec
      Half-Life =     2.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.43E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.38
      Log Koc:  1.795 

 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 = 0.880 (BCF = 7.592)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.04  hours
    Half-Life from Model Lake :        227  hours   (9.456 days)

 Removal In Wastewater Treatment:
    Total removal:               6.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                4.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.6             59.3         1000       
   Water     28              4.32e+003    1000       
   Soil      68.2            8.64e+003    1000       
   Sediment  0.121           3.89e+004    0          
     Persistence Time: 861 hr

    Click to predict properties on the Chemicalize site


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