ChemSpider 2D Image | 2,2,2-Trifluoro-1-(3-fluorophenyl)ethanol | C8H6F4O

2,2,2-Trifluoro-1-(3-fluorophenyl)ethanol

  • Molecular FormulaC8H6F4O
  • Average mass194.126 Da
  • Monoisotopic mass194.035477 Da
  • ChemSpider ID10325503

More details:

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

2,2,2-Trifluor-1-(3-fluorphenyl)ethanol [German] [ACD/IUPAC Name]
2,2,2-Trifluoro-1-(3-fluorophenyl)ethanol [ACD/IUPAC Name]
2,2,2-Trifluoro-1-(3-fluorophényl)éthanol [French] [ACD/IUPAC Name]
81577-10-8 [RN]
Benzenemethanol, 3-fluoro-α-(trifluoromethyl)- [ACD/Index Name]
(S)-1-(3-Fluorophenyl)-2,2,2-trifluoroethanol
1-(3-Fluorophenyl)-2,2,2-trifluoroethanol
1309598-45-5 [RN]
2,2,2-Trifluoro-1-(3-fluorophenyl)ethan-1-ol
MFCD16067876 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 206.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 78.4±27.3 °C
    Index of Refraction: 1.448
    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: 2.08
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.25
    ACD/KOC (pH 5.5): 299.69
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.24
    ACD/KOC (pH 7.4): 299.67
    Polar Surface Area: 20 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 29.9±3.0 dyne/cm
    Molar Volume: 141.1±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.148  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2396
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1531.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -3.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5166
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0102  (months      )
   Biowin4 (Primary Survey Model) :   3.4362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3884
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6202
 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):  17.6 Pa (0.132 mm Hg)
  Log Koa (Koawin est  ): 6.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-007 
       Octanol/air (Koa) model:  2.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-006 
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  2.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4166 E-12 cm3/molecule-sec
      Half-Life =     1.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.4
      Log Koc:  2.246 

 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 = 0.274 (BCF = 1.88)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      309.3  hours   (12.89 days)
    Half-Life from Model Lake :       3491  hours   (145.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            40           1000       
   Water     27.8            1.44e+003    1000       
   Soil      70.9            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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