ChemSpider 2D Image | 4,4'-(1,1,1,3,3,3-Hexafluoro-2,2-propanediyl)diphenol | C15H10F6O2

4,4'-(1,1,1,3,3,3-Hexafluoro-2,2-propanediyl)diphenol

  • Molecular FormulaC15H10F6O2
  • Average mass336.229 Da
  • Monoisotopic mass336.058502 Da
  • ChemSpider ID66498

More details:

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

1478-61-1 [RN]
2,2-Bis(4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropane
2,2-Bis(4-hydroxyphenyl)hexafluoropropane
2,2-Bis(4-hydroxyphenyl)perfluoropropane
2,2-Bis-(p-hydroxyphenyl)hexafluoropropane
216-036-7 [EINECS]
4,4'-(1,1,1,3,3,3-Hexafluor-2,2-propandiyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(1,1,1,3,3,3-Hexafluoro-2,2-propanediyl)diphenol [ACD/IUPAC Name]
4,4'-(1,1,1,3,3,3-Hexafluoro-2,2-propanediyl)diphénol [French] [ACD/IUPAC Name]
4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)diphenol
More...

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

1891568 [Beilstein] [DBID]
OH7IX8A37J [DBID]
257591_ALDRICH [DBID]
52511_FLUKA [DBID]
C14350 [DBID]
CCRIS 5836 [DBID]
MFCD00000439 [DBID] [MDL number]
NSC 152522 [DBID]
NSC152522 [DBID]
TimTec1_001644 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 344.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 161.9±27.9 °C
Index of Refraction: 1.506
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: 2.82
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 241.92
ACD/KOC (pH 5.5): 1769.16
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 231.43
ACD/KOC (pH 7.4): 1692.46
Polar Surface Area: 40 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 232.3±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-007  (Modified Grain method)
    MP  (exp database):  161-163 deg C
    Subcooled liquid VP: 1.3E-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):  4.302
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.379E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -7.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4057
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3309  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7398  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0779
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1001
 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):  0.00173 Pa (1.3E-005 mm Hg)
  Log Koa (Koawin est  ): 12.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.312 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0588 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.2432 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.605E+006
      Log Koc:  6.205 

 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 = 2.745 (BCF = 556.3)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.89E+006  hours   (7.876E+004 days)
    Half-Life from Model Lake : 2.062E+007  hours   (8.592E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00103         3.2          1000       
   Water     3.68            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  5.21            3.89e+004    0          
     Persistence Time: 8.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement