ChemSpider 2D Image | 5,10-Diphenyl-11H-benzo[b]fluoren-11-ol | C29H20O

5,10-Diphenyl-11H-benzo[b]fluoren-11-ol

  • Molecular FormulaC29H20O
  • Average mass384.469 Da
  • Monoisotopic mass384.151428 Da
  • ChemSpider ID9047975

More details:

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

11H-Benzo[b]fluoren-11-ol, 5,10-diphenyl- [ACD/Index Name]
5,10-Diphenyl-11H-benzo[b]fluoren-11-ol [ACD/IUPAC Name]
5,10-Diphenyl-11H-benzo[b]fluoren-11-ol [German] [ACD/IUPAC Name]
5,10-Diphényl-11H-benzo[b]fluorén-11-ol [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 598.5±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 234.1±19.3 °C
Index of Refraction: 1.720
Molar Refractivity: 122.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 6.87
ACD/BCF (pH 5.5): 97994.11
ACD/KOC (pH 5.5): 130100.73
ACD/LogD (pH 7.4): 6.87
ACD/BCF (pH 7.4): 97993.89
ACD/KOC (pH 7.4): 130100.45
Polar Surface Area: 20 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 310.0±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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-016  (Modified Grain method)
    Subcooled liquid VP: 1.16E-013 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):  0.0004472
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9674e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.462E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  -9.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9794
   Biowin2 (Non-Linear Model)     :   0.9059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1324
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2794
 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):  1.55E-011 Pa (1.16E-013 mm Hg)
  Log Koa (Koawin est  ): 17.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+005 
       Octanol/air (Koa) model:  4.39E+004 
   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 =  65.7973 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.92E+006
      Log Koc:  6.997 

 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 = 4.243 (BCF = 1.75e+004)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.261E+008  hours   (1.359E+007 days)
    Half-Life from Model Lake : 3.558E+009  hours   (1.482E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0479          3.9          1000       
   Water     1.94            900          1000       
   Soil      30.4            1.8e+003     1000       
   Sediment  67.6            8.1e+003     0          
     Persistence Time: 3.2e+003 hr

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