ChemSpider 2D Image | 2,2-Dibenzyl-5,5-dimethyl-1,3-cyclohexanedione | C22H24O2

2,2-Dibenzyl-5,5-dimethyl-1,3-cyclohexanedione

  • Molecular FormulaC22H24O2
  • Average mass320.425 Da
  • Monoisotopic mass320.177643 Da
  • ChemSpider ID337460

More details:

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

1,3-Cyclohexanedione, 5,5-dimethyl-2,2-bis(phenylmethyl)- [ACD/Index Name]
2,2-Dibenzyl-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2,2-Dibenzyl-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2,2-Dibenzyl-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2,2-dibenzyl-5,5-dimethylcyclohexane-1,3-dione
742-97-2 [RN]
AC1L8G3S
AC1Q6DEI
AGN-PC-0JPWYU
CHEMBL1967897
More...

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

AG-205/01784004 [DBID]
AIDS144317 [DBID]
AIDS-144317 [DBID]
NCI60_023182 [DBID]
NSC666536 [DBID]
ZINC01020845 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 466.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 173.4±21.0 °C
    Index of Refraction: 1.566
    Molar Refractivity: 95.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1067.84
    ACD/KOC (pH 5.5): 5121.60
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1067.84
    ACD/KOC (pH 7.4): 5121.60
    Polar Surface Area: 34 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 292.9±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-008  (Modified Grain method)
    Subcooled liquid VP: 7.89E-007 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):  0.1571
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.690E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -7.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6063
   Biowin2 (Non-Linear Model)     :   0.2420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9162  (months      )
   Biowin4 (Primary Survey Model) :   2.9068  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7768
 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):  0.000105 Pa (7.89E-007 mm Hg)
  Log Koa (Koawin est  ): 13.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0285 
       Octanol/air (Koa) model:  5.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.507 
       Mackay model           :  0.695 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0331 E-12 cm3/molecule-sec
      Half-Life =     0.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.571E+004
      Log Koc:  4.196 

 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 = 3.603 (BCF = 4012)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.653E+006  hours   (1.106E+005 days)
    Half-Life from Model Lake : 2.895E+007  hours   (1.206E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.00277         13.5         1000       
   Water     3.71            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  37.6            1.3e+004     0          
     Persistence Time: 4.44e+003 hr

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