ChemSpider 2D Image | 1,3-diphenylcyclopenta[l]phenanthren-2-one | C29H18O

1,3-diphenylcyclopenta[l]phenanthren-2-one

  • Molecular FormulaC29H18O
  • Average mass382.453 Da
  • Monoisotopic mass382.135773 Da
  • ChemSpider ID87687

More details:

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

1,3-Diphenyl-2H-cyclopenta(l)phenanthren-2-one
1,3-Diphenyl-2H-cyclopenta[l]phenanthren-2-on [German] [ACD/IUPAC Name]
1,3-Diphenyl-2H-cyclopenta[l]phenanthren-2-one [ACD/IUPAC Name]
1,3-Diphényl-2H-cyclopenta[l]phénanthrén-2-one [French] [ACD/IUPAC Name]
1,3-diphenylcyclopenta[l]phenanthren-2-one
2H-Cyclopenta[l]phenanthren-2-one, 1,3-diphenyl- [ACD/Index Name]
5660-91-3 [RN]
1,3-diphenylcyclopenta[1,2-l]phenanthren-2-one
1,3-diphenylcyclopenta[I]phenanthren-2-one
2061817 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC101867 [DBID]
NSC101868 [DBID]
NSC222805 [DBID]
ZINC01674476 [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: 673.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 294.9±26.5 °C
Index of Refraction: 1.740
Molar Refractivity: 119.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 9.76
ACD/LogD (pH 5.5): 8.07
ACD/BCF (pH 5.5): 801774.56
ACD/KOC (pH 5.5): 585719.50
ACD/LogD (pH 7.4): 8.07
ACD/BCF (pH 7.4): 801774.56
ACD/KOC (pH 7.4): 585719.50
Polar Surface Area: 17 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 295.0±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-012  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.0002134
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5793e-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 :   9.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -9.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8285
   Biowin2 (Non-Linear Model)     :   0.6732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3755  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1600
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8372
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 16.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  1.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.9106 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.426 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): 0.999 (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 = 4.526 (BCF = 3.357e+004)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.184E+008  hours   (4.934E+006 days)
    Half-Life from Model Lake : 1.292E+009  hours   (5.382E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       2.59e-005       0.00164      1000       
   Water     2.06            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.04e+003 hr

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