ChemSpider 2D Image | 2-(7-Tetraphenyl)cyclohexanone | C24H20O

2-(7-Tetraphenyl)cyclohexanone

  • Molecular FormulaC24H20O
  • Average mass324.415 Da
  • Monoisotopic mass324.151428 Da
  • ChemSpider ID159293

More details:

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

2-(7-Tetraphenyl)cyclohexanon [German] [ACD/IUPAC Name]
2-(7-Tetraphenyl)cyclohexanone [ACD/IUPAC Name]
2-(7-Tétraphényl)cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2-benz[a]anthracen-7-yl- [ACD/Index Name]
111189-42-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 567.1±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 251.0±22.0 °C
Index of Refraction: 1.714
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23111.71
ACD/KOC (pH 5.5): 46261.20
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23111.71
ACD/KOC (pH 7.4): 46261.20
Polar Surface Area: 17 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 269.5±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-010  (Modified Grain method)
    Subcooled liquid VP: 1.86E-008 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):  0.002919
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030971 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.896E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -6.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0027
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5856  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5867  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0243
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1670
 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):  2.48E-006 Pa (1.86E-008 mm Hg)
  Log Koa (Koawin est  ): 13.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21 
       Octanol/air (Koa) model:  3.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6484 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.509E+005
      Log Koc:  5.930 

 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 = 4.142 (BCF = 1.386e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.746E+005  hours   (1.144E+004 days)
    Half-Life from Model Lake : 2.996E+006  hours   (1.248E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.0083          1.95         1000       
   Water     1.18            4.32e+003    1000       
   Soil      45.4            8.64e+003    1000       
   Sediment  53.4            3.89e+004    0          
     Persistence Time: 9.93e+003 hr

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