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ChemSpider 2D Image | octafluoro-[1,1'-biphenyl]-4,4'-diol | C12H2F8O2

octafluoro-[1,1'-biphenyl]-4,4'-diol

  • Molecular FormulaC12H2F8O2
  • Average mass330.130 Da
  • Monoisotopic mass329.992706 Da
  • ChemSpider ID547322

More details:

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

[1,1'-Biphenyl]-4,4'-diol, 2,2',3,3',5,5',6,6'-octafluoro- [ACD/Index Name]
2,2',3,3',5,5',6,6'-Octafluor-4,4'-biphenyldiol [German] [ACD/IUPAC Name]
2,2',3,3',5,5',6,6'-Octafluoro[1,1'-biphenyl]-4,4'-diol
2,2',3,3',5,5',6,6'-Octafluoro-4,4'-biphenyldiol [ACD/IUPAC Name]
2,2',3,3',5,5',6,6'-Octafluoro-4,4'-biphényldiol [French] [ACD/IUPAC Name]
2,2',3,3',5,5',6,6'-Octafluorobiphenyl-4,4'-diol
2200-70-6 [RN]
octafluoro-[1,1'-biphenyl]-4,4'-diol
[2200-70-6] [RN]
2,2',3,3',5,5',6,6'-Octafluoro-[1,1'-biphenyl]-4,4'-diol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 267.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 115.4±25.9 °C
Index of Refraction: 1.501
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 4.32
ACD/KOC (pH 5.5): 12.96
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.19
Polar Surface Area: 40 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 185.3±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-006  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  5.418
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1135.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-011  atm-m3/mole
   Group Method:   2.56E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.285E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -9.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -5.6579
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.6731  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0025
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9975
 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):  0.00437 Pa (3.28E-005 mm Hg)
  Log Koa (Koawin est  ): 13.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000686 
       Octanol/air (Koa) model:  9.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0242 
       Mackay model           :  0.052 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8275 E-12 cm3/molecule-sec
      Half-Life =     3.783 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.94E+005
      Log Koc:  5.997 

 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 = 2.288 (BCF = 194)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.156E+004  hours   (1732 days)
    Half-Life from Model Lake : 4.535E+005  hours   (1.89E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.0369          90.8         1000       
   Water     3.89            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  4.64            3.89e+004    0          
     Persistence Time: 7.89e+003 hr

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