ChemSpider 2D Image | 4377 | C17H17F3O2

4377

  • Molecular FormulaC17H17F3O2
  • Average mass310.311 Da
  • Monoisotopic mass310.118073 Da
  • ChemSpider ID2342233
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

4,4'-[(1R,2S)-1-Methyl-2-(2,2,2-trifluoroethyl)ethylene]diphenol
4,4'-[(2R,3S)-5,5,5-Trifluor-2,3-pentandiyl]diphenol [German] [ACD/IUPAC Name]
4,4'-[(2R,3S)-5,5,5-Trifluoro-2,3-pentanediyl]diphenol [ACD/IUPAC Name]
4,4'-[(2R,3S)-5,5,5-Trifluoro-2,3-pentanediyl]diphénol [French] [ACD/IUPAC Name]
4377
64396-09-4 [RN]
Phenol, 4,4'-[(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)-1,2-ethanediyl]bis- [ACD/Index Name]
Terfluranol
WUF1DL156G
4-[(1S)-3,3,3-trifluoro-1-[(1R)-1-(4-hydroxyphenyl)ethyl]propyl]phenol
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 377.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 181.9±27.9 °C
Index of Refraction: 1.547
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 639.03
ACD/KOC (pH 5.5): 3546.38
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 635.57
ACD/KOC (pH 7.4): 3527.19
Polar Surface Area: 40 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 247.2±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-007  (Modified Grain method)
    Subcooled liquid VP: 2.05E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7833
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-010  atm-m3/mole
   Group Method:   1.81E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.080E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -8.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4204
   Biowin2 (Non-Linear Model)     :   0.0164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9635  (months      )
   Biowin4 (Primary Survey Model) :   3.0679  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0656
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0178
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  15.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0604 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.199E+006
      Log Koc:  6.079 

 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 = 3.551 (BCF = 3556)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.698E+007  hours   (2.374E+006 days)
    Half-Life from Model Lake : 6.216E+008  hours   (2.59E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.3e-005        2.98         1000       
   Water     3.97            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  35.3            1.3e+004     0          
     Persistence Time: 4.33e+003 hr




                    

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