ChemSpider 2D Image | (+)-2,2,2-Trifluoro-1-phenylethanol | C8H7F3O

(+)-2,2,2-Trifluoro-1-phenylethanol

  • Molecular FormulaC8H7F3O
  • Average mass176.136 Da
  • Monoisotopic mass176.044907 Da
  • ChemSpider ID1214488

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-2,2,2-Trifluoro-1-phenylethanol
(+)-Phenyl(trifluoromethyl)carbinol
(1S)-2,2,2-Trifluor-1-phenylethanol [German] [ACD/IUPAC Name]
(1S)-2,2,2-Trifluoro-1-phenylethanol [ACD/IUPAC Name]
(1S)-2,2,2-Trifluoro-1-phényléthanol [French] [ACD/IUPAC Name]
(S)-(+)-1-Phenyl-2,2,2-trifluoroethanol
(S)-(+)-α-(Trifluoromethyl)benzyl Alcohol
(S)-2,2,2-Trifluoro-1-phenylethanol
(S)-α-(Trifluoromethyl)benzyl alcohol
206-430-7 [EINECS]
More...

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

2327547 [DBID]
411140_ALDRICH [DBID]
ZINC01383797 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 189.7±0.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 45.0±3.0 kJ/mol
    Flash Point: 84.4±0.0 °C
    Index of Refraction: 1.464
    Molar Refractivity: 37.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.62
    ACD/KOC (pH 5.5): 282.26
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.62
    ACD/KOC (pH 7.4): 282.25
    Polar Surface Area: 20 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 30.9±3.0 dyne/cm
    Molar Volume: 136.9±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.112  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4360
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1600.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.954E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -4.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4301
   Biowin2 (Non-Linear Model)     :   0.0958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4327
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7430
 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):  13.3 Pa (0.1 mm Hg)
  Log Koa (Koawin est  ): 5.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  2.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  1.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2480 E-12 cm3/molecule-sec
      Half-Life =     2.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.9
      Log Koc:  2.037 

 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 = 0.120 (BCF = 1.318)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      343.7  hours   (14.32 days)
    Half-Life from Model Lake :       3860  hours   (160.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.78            48.9         1000       
   Water     32.3            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 797 hr

    Click to predict properties on the Chemicalize site


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