ChemSpider 2D Image | MFCD00215959 | C17H10O

MFCD00215959

  • Molecular FormulaC17H10O
  • Average mass230.261 Da
  • Monoisotopic mass230.073166 Da
  • ChemSpider ID9773

More details:






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

11-benzo[a]fluorenone
11H-Benzo[a]fluoren-11-on [German] [ACD/IUPAC Name]
11H-Benzo[a]fluoren-11-one [ACD/Index Name] [ACD/IUPAC Name]
11H-Benzo[a]fluorén-11-one [French] [ACD/IUPAC Name]
479-79-8 [RN]
BENZO[A]FLUOREN-11-ONE
Benzo[a]fluorenone
MFCD00215959
[479-79-8] [RN]
11H-Benzo(a)fluoren-11-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1960212 [DBID]
BCR342_FLUKA [DBID]
CCRIS 3166 [DBID]
Maybridge1_006969 [DBID]
ZINC01044394 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 431.7±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 193.9±14.5 °C
    Index of Refraction: 1.735
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1865.74
    ACD/KOC (pH 5.5): 7636.12
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1865.74
    ACD/KOC (pH 7.4): 7636.12
    Polar Surface Area: 17 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 178.9±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) =  4.73
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  403.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  148.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.87E-007  (Modified Grain method)
        Subcooled liquid VP: 6.96E-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):  0.2164
           log Kow used: 4.73 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.05221 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.61E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.418E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.73  (KowWin est)
      Log Kaw used:  -5.568  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.298
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6448
       Biowin2 (Non-Linear Model)     :   0.3287
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6678  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4933  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2270
       Biowin6 (MITI Non-Linear Model):   0.1104
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5101
     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):  0.000928 Pa (6.96E-006 mm Hg)
      Log Koa (Koawin est  ): 10.298
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00323 
           Octanol/air (Koa) model:  0.00488 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.105 
           Mackay model           :  0.205 
           Octanol/air (Koa) model:  0.281 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.0039 E-12 cm3/molecule-sec
          Half-Life =     0.594 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.129 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.221E+004
          Log Koc:  4.087 
    
     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 = 2.100 (BCF = 125.8)
           log Kow used: 4.73 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.344E+004  hours   (560.1 days)
        Half-Life from Model Lake : 1.468E+005  hours   (6116 days)
    
     Removal In Wastewater Treatment:
        Total removal:              67.35  percent
        Total biodegradation:        0.61  percent
        Total sludge adsorption:    66.74  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       0.217           14.3         1000       
       Water     11.5            900          1000       
       Soil      73.7            1.8e+003     1000       
       Sediment  14.5            8.1e+003     0          
         Persistence Time: 1.59e+003 hr
    
    
    
    
                        

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