ChemSpider 2D Image | Bisphenol PH | C27H24O2

Bisphenol PH

  • Molecular FormulaC27H24O2
  • Average mass380.478 Da
  • Monoisotopic mass380.177643 Da
  • ChemSpider ID10633445

More details:

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

[1,1'-Biphenyl]-2-ol, 5,5'-(1-methylethylidene)bis- [ACD/Index Name]
2,2-{5,5'-Bis[1,1'-(biphenyl)-2-ol]}propane
2,2-BIS(2-HYDROXY-5-BIPHENYLYL)PROPANE
2,2-Bis(4-hydroxy-3-phenylphenyl)propane
24038-68-4 [RN]
5-(2-{6-hydroxy-[1,1'-biphenyl]-3-yl}propan-2-yl)-[1,1'-biphenyl]-2-ol
5,5'-(1-Methylethylidene)bis[(1,1'-biphenyl)-2-ol]
5,5'-(2,2-Propandiyl)di(2-biphenylol) [German] [ACD/IUPAC Name]
5,5'-(2,2-Propanediyl)di(2-biphenylol) [ACD/IUPAC Name]
5,5'-(2,2-Propanediyl)di(2-biphénylol) [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5117041 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 567.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 252.8±24.7 °C
Index of Refraction: 1.629
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19344.68
ACD/KOC (pH 5.5): 40729.09
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19310.74
ACD/KOC (pH 7.4): 40657.65
Polar Surface Area: 40 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 330.1±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-014  (Modified Grain method)
    Subcooled liquid VP: 9.66E-012 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):  0.01154
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.952E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -11.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8703
   Biowin2 (Non-Linear Model)     :   0.7855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0914
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5864
 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):  1.29E-009 Pa (9.66E-012 mm Hg)
  Log Koa (Koawin est  ): 18.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+003 
       Octanol/air (Koa) model:  1.64E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5148 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.118E+008
      Log Koc:  8.048 

 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 = 4.576 (BCF = 3.765e+004)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+010  hours   (8.812E+008 days)
    Half-Life from Model Lake : 2.307E+011  hours   (9.613E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.0174          3.98         1000       
   Water     1.82            900          1000       
   Soil      37.2            1.8e+003     1000       
   Sediment  60.9            8.1e+003     0          
     Persistence Time: 3.68e+003 hr

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