ChemSpider 2D Image | MFCD00666809 | C29H20O

MFCD00666809

  • Molecular FormulaC29H20O
  • Average mass384.469 Da
  • Monoisotopic mass384.151428 Da
  • ChemSpider ID4275387

More details:






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

1,3-Dihydro-1,3-diphenyl-2H-cyclopenta[l]phenanthren-2-one
1,3-Diphenyl-1,3-dihydro-2H-cyclopenta[l]phenanthren-2-on [German] [ACD/IUPAC Name]
1,3-Diphenyl-1,3-dihydro-2H-cyclopenta[l]phenanthren-2-one [ACD/IUPAC Name]
1,3-Diphényl-1,3-dihydro-2H-cyclopenta[l]phénanthrén-2-one [French] [ACD/IUPAC Name]
1,3-DIPHENYL-1,3-DIHYDRO-CYCLOPENTA(L)PHENANTHREN-2-ONE
2H-Cyclopenta[l]phenanthren-2-one, 1,3-dihydro-1,3-diphenyl- [ACD/Index Name]
58077-44-4 [RN]
MFCD00666809
1,3-diphenyl-1,3-dihydrocyclopenta[l]phenanthren-2-one
AB-131/40897173
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 602.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 263.1±26.5 °C
    Index of Refraction: 1.720
    Molar Refractivity: 123.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.73
    ACD/LogD (pH 5.5): 6.59
    ACD/BCF (pH 5.5): 59884.01
    ACD/KOC (pH 5.5): 91449.27
    ACD/LogD (pH 7.4): 6.59
    ACD/BCF (pH 7.4): 59884.01
    ACD/KOC (pH 7.4): 91449.27
    Polar Surface Area: 17 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 311.6±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) =  7.04
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  562.75  (Adapted Stein & Brown method)
        Melting Pt (deg C):  241.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.07E-012  (Modified Grain method)
        Subcooled liquid VP: 6.84E-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):  0.0002898
           log Kow used: 7.04 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.9413e-005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.11E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.359E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.04  (KowWin est)
      Log Kaw used:  -8.429  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.469
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9369
       Biowin2 (Non-Linear Model)     :   0.8639
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2214  (months      )
       Biowin4 (Primary Survey Model) :   3.1435  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1855
       Biowin6 (MITI Non-Linear Model):   0.0063
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9999
     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):  9.12E-008 Pa (6.84E-010 mm Hg)
      Log Koa (Koawin est  ): 15.469
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  32.9 
           Octanol/air (Koa) model:  723 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  48.2288 E-12 cm3/molecule-sec
          Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.661 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.854E+007
          Log Koc:  7.268 
    
     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 = 4.759 (BCF = 5.742e+004)
           log Kow used: 7.04 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.26E+007  hours   (5.251E+005 days)
        Half-Life from Model Lake : 1.375E+008  hours   (5.728E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.86  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.08  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       0.037           5.32         1000       
       Water     1.48            1.44e+003    1000       
       Soil      34              2.88e+003    1000       
       Sediment  64.5            1.3e+004     0          
         Persistence Time: 4.92e+003 hr
    
    
    
    
                        

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