ChemSpider 2D Image | 2,2-BIS(3,5-DIFLUORO-4-HYDROXYPHENYL)HEXAFLUOROPROPANE | C15H6F10O2

2,2-BIS(3,5-DIFLUORO-4-HYDROXYPHENYL)HEXAFLUOROPROPANE

  • Molecular FormulaC15H6F10O2
  • Average mass408.191 Da
  • Monoisotopic mass408.020813 Da
  • ChemSpider ID2017701

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

114611-30-2 [RN]
2,2-BIS(3,5-DIFLUORO-4-HYDROXYPHENYL)HEXAFLUOROPROPANE
4,4'-(1,1,1,3,3,3-Hexafluor-2,2-propandiyl)bis(2,6-difluorphenol) [German] [ACD/IUPAC Name]
4,4'-(1,1,1,3,3,3-Hexafluoro-2,2-propanediyl)bis(2,6-difluorophenol) [ACD/IUPAC Name]
4,4'-(1,1,1,3,3,3-Hexafluoro-2,2-propanediyl)bis(2,6-difluorophénol) [French] [ACD/IUPAC Name]
4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)bis(2,6-difluorophenol)
Phenol, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis[2,6-difluoro- [ACD/Index Name]
QR BF FF DXXFFFXFFFR DQ CF EF [WLN]
[114611-30-2] [RN]
2,2-Bis(3,5-difluoro-4-hydroxyphenyl)-hexafluoropropane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01320803 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 284.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.4±3.0 kJ/mol
    Flash Point: 125.8±27.3 °C
    Index of Refraction: 1.466
    Molar Refractivity: 69.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1053.36
    ACD/KOC (pH 5.5): 5039.96
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 308.97
    ACD/KOC (pH 7.4): 1478.31
    Polar Surface Area: 40 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 32.6±3.0 dyne/cm
    Molar Volume: 249.2±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-006  (Modified Grain method)
    Subcooled liquid VP: 2.6E-005 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):  0.3232
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.739E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.6799
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.4559  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6898  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0995
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2816
 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):  0.00347 Pa (2.6E-005 mm Hg)
  Log Koa (Koawin est  ): 12.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000865 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0303 
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5605 E-12 cm3/molecule-sec
      Half-Life =     1.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.199E+007
      Log Koc:  7.079 

 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 = 2.963 (BCF = 917.3)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+006  hours   (4.694E+004 days)
    Half-Life from Model Lake : 1.229E+007  hours   (5.121E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.00142         26.9         1000       
   Water     2.4             4.32e+003    1000       
   Soil      76.3            8.64e+003    1000       
   Sediment  21.3            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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