ChemSpider 2D Image | 9-(2-Biphenylyl)-9H-fluoren-9-ol | C25H18O

9-(2-Biphenylyl)-9H-fluoren-9-ol

  • Molecular FormulaC25H18O
  • Average mass334.410 Da
  • Monoisotopic mass334.135773 Da
  • ChemSpider ID386647

More details:

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

9-(2-Biphenylyl)-9H-fluoren-9-ol [ACD/IUPAC Name]
9-(2-Biphenylyl)-9H-fluoren-9-ol [German] [ACD/IUPAC Name]
9-(2-Biphénylyl)-9H-fluorén-9-ol [French] [ACD/IUPAC Name]
9H-Fluoren-9-ol, 9-[1,1'-biphenyl]-2-yl- [ACD/Index Name]
67665-44-5 [RN]
9-([1,1'-Biphenyl]-2-yl)-9H-fluoren-9-ol
9-(1,1'-biphenyl-2-yl)-9H-fluoren-9-ol

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

NSC408909 [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: 543.7±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 210.9±16.5 °C
Index of Refraction: 1.689
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7674.50
ACD/KOC (pH 5.5): 21014.05
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7674.43
ACD/KOC (pH 7.4): 21013.84
Polar Surface Area: 20 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 273.2±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.16E-010 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):  0.01093
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0048908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.348E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -8.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5325
   Biowin2 (Non-Linear Model)     :   0.1592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2167  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0754
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9023
 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-008 Pa (1.16E-010 mm Hg)
  Log Koa (Koawin est  ): 14.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  194 
       Octanol/air (Koa) model:  219 
   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 =  15.7184 E-12 cm3/molecule-sec
      Half-Life =     0.680 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.166 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    :  8.116E+005
      Log Koc:  5.909 

 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 = 4.031 (BCF = 1.074e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.825E+007  hours   (1.177E+006 days)
    Half-Life from Model Lake : 3.082E+008  hours   (1.284E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.127           16.3         1000       
   Water     3.22            900          1000       
   Soil      39.9            1.8e+003     1000       
   Sediment  56.8            8.1e+003     0          
     Persistence Time: 2.97e+003 hr

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