ChemSpider 2D Image | 9-(2-Methylphenyl)-9H-fluoren-9-ol | C20H16O

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

  • Molecular FormulaC20H16O
  • Average mass272.340 Da
  • Monoisotopic mass272.120117 Da
  • ChemSpider ID257589

More details:

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

9-(2-Methylphenyl)-9H-fluoren-9-ol [ACD/IUPAC Name]
9-(2-Methylphenyl)-9H-fluoren-9-ol [German] [ACD/IUPAC Name]
9-(2-Méthylphényl)-9H-fluorén-9-ol [French] [ACD/IUPAC Name]
9H-Fluoren-9-ol, 9-(2-methylphenyl)- [ACD/Index Name]
20685-09-0 [RN]
20792-41-0 [RN]
9-(2-METHYLPHENYL)FLUOREN-9-OL
9-(o-Tolyl)-9H-fluoren-9-ol
9-o-Tolyl-9-oxy-fluoren

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

NSC157517 [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: 447.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 173.1±12.4 °C
Index of Refraction: 1.678
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1230.26
ACD/KOC (pH 5.5): 5667.87
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1230.26
ACD/KOC (pH 7.4): 5667.83
Polar Surface Area: 20 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 224.2±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-009  (Modified Grain method)
    Subcooled liquid VP: 4.74E-008 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):  0.2757
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.613E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -7.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4886
   Biowin2 (Non-Linear Model)     :   0.1187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3103  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1096
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0151
 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):  6.32E-006 Pa (4.74E-008 mm Hg)
  Log Koa (Koawin est  ): 12.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5100 E-12 cm3/molecule-sec
      Half-Life =     0.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.48E+004
      Log Koc:  4.542 

 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 = 3.094 (BCF = 1242)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.773E+006  hours   (7.387E+004 days)
    Half-Life from Model Lake : 1.934E+007  hours   (8.059E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.058           17.7         1000       
   Water     8.92            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

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