ChemSpider 2D Image | 2-Trifluoromethyl-2-propanol | C4H7F3O

2-Trifluoromethyl-2-propanol

  • Molecular FormulaC4H7F3O
  • Average mass128.093 Da
  • Monoisotopic mass128.044907 Da
  • ChemSpider ID61489

More details:

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

1,1,1-Trifluor-2-methyl-2-propanol [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-2-methyl-2-propanol [ACD/IUPAC Name]
1,1,1-Trifluoro-2-méthyl-2-propanol [French] [ACD/IUPAC Name]
1,1,1-trifluoro-2-methylpropan-2-ol
208-075-3 [EINECS]
2-Propanol, 1,1,1-trifluoro-2-methyl- [ACD/Index Name]
2-Trifluoromethyl-2-propanol
507-52-8 [RN]
[507-52-8] [RN]
1,1,1-Trifluoro-2-methylpropan-2-ol; 2,2,2-Trifluoro-t-butanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00014391 [DBID]
538795_ALDRICH [DBID]
NSC3633 [DBID]
ZINC01666904 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 87.4±35.0 °C at 760 mmHg
Vapour Pressure: 40.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.2±6.0 kJ/mol
Flash Point: 47.4±17.0 °C
Index of Refraction: 1.337
Molar Refractivity: 22.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.84
ACD/KOC (pH 5.5): 107.67
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.84
ACD/KOC (pH 7.4): 107.67
Polar Surface Area: 20 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 19.1±3.0 dyne/cm
Molar Volume: 108.5±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) =  1.15
    Log Kow (Exper. database match) =  1.04
       Exper. Ref:  Muller,N (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  52.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  52.9  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  81 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.916e+004
       log Kow used: 1.04 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16310 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-005  atm-m3/mole
   Group Method:   2.50E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.277E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (exp database)
  Log Kaw used:  -2.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0178
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1910  (months      )
   Biowin4 (Primary Survey Model) :   3.2351  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4516
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  6.77E+003 Pa (50.8 mm Hg)
  Log Koa (Koawin est  ): 3.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E-010 
       Octanol/air (Koa) model:  1.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-008 
       Mackay model           :  3.54E-008 
       Octanol/air (Koa) model:  1.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1736 E-12 cm3/molecule-sec
      Half-Life =     9.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.57E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.797
      Log Koc:  0.832 

 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 = 0.101 (BCF = 1.261)
       log Kow used: 1.04 (expkow database)

 Volatilization from Water:
    Henry LC:  2.5E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      27.66  hours   (1.153 days)
    Half-Life from Model Lake :      396.7  hours   (16.53 days)

 Removal In Wastewater Treatment:
    Total removal:               3.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                1.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.97            219          1000       
   Water     49.2            1.44e+003    1000       
   Soil      44.7            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 616 hr

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