ChemSpider 2D Image | 7,9-Diphenyl-8H-cyclopenta[a]acenaphthylen-8-one | C27H16O

7,9-Diphenyl-8H-cyclopenta[a]acenaphthylen-8-one

  • Molecular FormulaC27H16O
  • Average mass356.415 Da
  • Monoisotopic mass356.120117 Da
  • ChemSpider ID234805

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

7,9-Diphenyl-8H-cyclopenta[a]acenaphthylen-8-on [German] [ACD/IUPAC Name]
7,9-Diphenyl-8H-cyclopenta[a]acenaphthylen-8-one [ACD/IUPAC Name]
7,9-Diphényl-8H-cyclopenta[a]acénaphtylén-8-one [French] [ACD/IUPAC Name]
8H-Cyclopent[a]acenaphthylen-8-one, 7,9-diphenyl- [ACD/Index Name]
[641-57-6] [RN]
641-57-6 [RN]
64800-83-5 [RN]
7,9-diphenyl-8H-Cyclopent[a]acenaphthylen-8-one
7,9-diphenylcyclopenta[a]acenaphthylen-8-one
Acecyclon
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS132878 [DBID]
AIDS-132878 [DBID]
NSC106262 [DBID]
NSC627663 [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: 660.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.3±3.0 kJ/mol
    Flash Point: 291.6±26.5 °C
    Index of Refraction: 1.768
    Molar Refractivity: 111.8±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 8.91
    ACD/LogD (pH 5.5): 7.17
    ACD/BCF (pH 5.5): 166615.89
    ACD/KOC (pH 5.5): 190230.94
    ACD/LogD (pH 7.4): 7.17
    ACD/BCF (pH 7.4): 166615.89
    ACD/KOC (pH 7.4): 190230.94
    Polar Surface Area: 17 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 63.5±5.0 dyne/cm
    Molar Volume: 269.7±5.0 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) =  7.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-011  (Modified Grain method)
    Subcooled liquid VP: 6.32E-009 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):  0.0002448
       log Kow used: 7.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9116e-005 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 :   1.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.870E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.32  (KowWin est)
  Log Kaw used:  -9.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8409
   Biowin2 (Non-Linear Model)     :   0.7489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4331  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0990
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6463
 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):  8.43E-007 Pa (6.32E-009 mm Hg)
  Log Koa (Koawin est  ): 16.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56 
       Octanol/air (Koa) model:  1.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6334 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.956 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant = 16796.160156 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.098 Min
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.45E+006
      Log Koc:  6.736 

 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 = 4.367 (BCF = 2.326e+004)
       log Kow used: 7.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.987E+007  hours   (3.744E+006 days)
    Half-Life from Model Lake : 9.804E+008  hours   (4.085E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       2.57e-005       0.00164      1000       
   Water     2.02            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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