ChemSpider 2D Image | 4,4'-Propane-2,2-diyldicyclohexanone | C15H24O2

4,4'-Propane-2,2-diyldicyclohexanone

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID73921

More details:

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

231-035-1 [EINECS]
4,4'-(2,2-Propandiyl)dicyclohexanon [German] [ACD/IUPAC Name]
4,4'-(2,2-Propanediyl)dicyclohexanone [ACD/IUPAC Name]
4,4'-(2,2-Propanediyl)dicyclohexanone [French] [ACD/IUPAC Name]
4,4'-Propane-2,2-diyldicyclohexanone
4-[2-(4-oxocyclohexyl)propan-2-yl]cyclohexan-1-one
7418-16-8 [RN]
Cyclohexanone, 4,4'-(1-methylethylidene)bis- [ACD/Index Name]
[7418-16-8] [RN]
1-(4-methylphenyl)sulfonyl-3-pyrrolidinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC36631 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 358.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 134.4±17.4 °C
Index of Refraction: 1.500
Molar Refractivity: 67.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.88
ACD/KOC (pH 5.5): 460.38
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.88
ACD/KOC (pH 7.4): 460.38
Polar Surface Area: 34 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 228.2±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000451 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):  60.2
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  649.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-007  atm-m3/mole
   Group Method:   3.79E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.019E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -5.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4648
   Biowin2 (Non-Linear Model)     :   0.0485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4198  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4956
   Biowin6 (MITI Non-Linear Model):   0.3636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3223
 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):  0.0601 Pa (0.000451 mm Hg)
  Log Koa (Koawin est  ): 8.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E-005 
       Octanol/air (Koa) model:  7.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0018 
       Mackay model           :  0.00398 
       Octanol/air (Koa) model:  0.00586 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9228 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.3
      Log Koc:  2.381 

 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 = 1.707 (BCF = 50.9)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.375E+005  hours   (9896 days)
    Half-Life from Model Lake : 2.591E+006  hours   (1.08E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0265          8.88         1000       
   Water     12.9            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.393           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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