ChemSpider 2D Image | 4376 | C17H15F5O2

4376

  • Molecular FormulaC17H15F5O2
  • Average mass346.292 Da
  • Monoisotopic mass346.099213 Da
  • ChemSpider ID16737041
  • 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)bis(2-fluorophenol)
4,4'-[(1R,2S)-1-Methyl-2-(2,2,2-trifluoroethyl)ethylene]bis(2-fluorophenol)
4,4'-[(2R,3S)-5,5,5-Trifluor-2,3-pentandiyl]bis(2-fluorphenol) [German] [ACD/IUPAC Name]
4,4'-[(2R,3S)-5,5,5-Trifluoro-2,3-pentanediyl]bis(2-fluorophenol) [ACD/IUPAC Name]
4,4'-[(2R,3S)-5,5,5-Trifluoro-2,3-pentanediyl]bis(2-fluorophénol) [French] [ACD/IUPAC Name]
4376
65634-39-1 [RN]
Pentafluranol
Phenol, 4,4'-[(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)-1,2-ethanediyl]bis[2-fluoro- [ACD/Index Name]
2-fluoro-4-[(1S)-3,3,3-trifluoro-1-[(1R)-1-(3-fluoro-4-hydroxyphenyl)ethyl]propyl]phenol
More...

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

95RFZ48151 [DBID]
UNII:95RFZ48151 [DBID]
UNII-95RFZ48151 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 354.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 168.0±27.9 °C
Index of Refraction: 1.525
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: 4.62
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1078.90
ACD/KOC (pH 5.5): 5157.71
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 982.84
ACD/KOC (pH 7.4): 4698.51
Polar Surface Area: 40 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 255.6±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-007  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  0.2174
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-010  atm-m3/mole
   Group Method:   1.44E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.255E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -8.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2168
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0701  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0231
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2086
 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):  0.000385 Pa (2.89E-006 mm Hg)
  Log Koa (Koawin est  ): 14.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00779 
       Octanol/air (Koa) model:  28.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.219 
       Mackay model           :  0.384 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9239 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.277E+006
      Log Koc:  6.515 

 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 = 3.460 (BCF = 2882)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.566E+006  hours   (3.153E+005 days)
    Half-Life from Model Lake : 8.254E+007  hours   (3.439E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.000204        7.8          1000       
   Water     1.3             4.32e+003    1000       
   Soil      61.9            8.64e+003    1000       
   Sediment  36.8            3.89e+004    0          
     Persistence Time: 1.27e+004 hr




                    

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