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ChemSpider 2D Image | 2,4-Dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexanone | C28H26O4

2,4-Dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexanone

  • Molecular FormulaC28H26O4
  • Average mass426.504 Da
  • Monoisotopic mass426.183105 Da
  • ChemSpider ID2153684

More details:

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

2,4-Dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexanon [German] [ACD/IUPAC Name]
2,4-Dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexanone [ACD/IUPAC Name]
2,4-Dibenzoyl-5-hydroxy-5-méthyl-3-(4-méthylphényl)cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)- [ACD/Index Name]
2,4-bis(phenylcarbonyl)-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 343.3±28.0 °C
Index of Refraction: 1.611
Molar Refractivity: 122.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1560.84
ACD/KOC (pH 5.5): 6699.82
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 845.89
ACD/KOC (pH 7.4): 3630.94
Polar Surface Area: 71 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 352.8±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-015  (Modified Grain method)
    Subcooled liquid VP: 1.1E-012 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):  4.185
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.860E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -15.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7466
   Biowin2 (Non-Linear Model)     :   0.2014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8714  (months      )
   Biowin4 (Primary Survey Model) :   2.8850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0559
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1473
 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):  1.47E-010 Pa (1.1E-012 mm Hg)
  Log Koa (Koawin est  ): 19.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+004 
       Octanol/air (Koa) model:  8.81E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7854 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.495E+004
      Log Koc:  4.740 

 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 = 1.354 (BCF = 22.57)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.085E+014  hours   (1.285E+013 days)
    Half-Life from Model Lake : 3.365E+015  hours   (1.402E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       2.48e-005       5.05         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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