ChemSpider 2D Image | 2-Benzoylfluorene | C20H14O

2-Benzoylfluorene

  • Molecular FormulaC20H14O
  • Average mass270.325 Da
  • Monoisotopic mass270.104462 Da
  • ChemSpider ID87628

More details:

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

15860-31-8 [RN]
2-Benzoylfluorene
9H-Fluoren-2-yl(phenyl)methanon [German] [ACD/IUPAC Name]
9H-Fluoren-2-yl(phenyl)methanone [ACD/IUPAC Name]
9H-Fluorén-2-yl(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, 9H-fluoren-2-ylphenyl- [ACD/Index Name]
(9H-FLUOREN-2-YL)(PHENYL)METHANONE
2-Benzoylfluoren
3-07-00-02812 [Beilstein]
9H-Fluoren-2-ylphenylmethanone
More...

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

BRN 2278067 [DBID]
Maybridge1_002187 [DBID]
NSC98505 [DBID]
ZINC01038920 [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: 463.8±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 206.2±17.8 °C
    Index of Refraction: 1.660
    Molar Refractivity: 83.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3286.49
    ACD/KOC (pH 5.5): 11451.73
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3286.49
    ACD/KOC (pH 7.4): 11451.73
    Polar Surface Area: 17 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 226.4±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-007  (Modified Grain method)
    Subcooled liquid VP: 8.57E-006 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):  0.9793
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33144 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -5.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8084
   Biowin2 (Non-Linear Model)     :   0.7490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0625
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5389
 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):  0.00114 Pa (8.57E-006 mm Hg)
  Log Koa (Koawin est  ): 10.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00263 
       Octanol/air (Koa) model:  0.00566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0866 
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.312 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.4516 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.461E+004
      Log Koc:  4.649 

 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 = 2.309 (BCF = 203.7)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9083  hours   (378.5 days)
    Half-Life from Model Lake : 9.923E+004  hours   (4134 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.0304          0.953        1000       
   Water     11.6            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  26.5            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement