ChemSpider 2D Image | 3,3'-Methylenebis[1,1'-bi(cyclohexan)-1'-en-2-one] | C25H36O2

3,3'-Methylenebis[1,1'-bi(cyclohexan)-1'-en-2-one]

  • Molecular FormulaC25H36O2
  • Average mass368.552 Da
  • Monoisotopic mass368.271515 Da
  • ChemSpider ID3474539

More details:

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

3,3'-Methylenbis[1,1'-bi(cyclohexan)-1'-en-2-on] [German] [ACD/IUPAC Name]
3,3'-Methylenebis[1,1'-bi(cyclohexan)-1'-en-2-one] [ACD/IUPAC Name]
3,3'-Méthylènebis[1,1'-bi(cyclohexan)-1'-én-2-one] [French] [ACD/IUPAC Name]
Cyclohexanone, 2,2'-methylenebis[6-(1-cyclohexen-1-yl)- [ACD/Index Name]
2-(cyclohexen-1-yl)-6-[[3-(cyclohexen-1-yl)-2-oxocyclohexyl]methyl]cyclohexan-1-one
3,3'-methanediylbis[1,1'-bi(cyclohexan)-1'-en-2-one]
52752-72-4 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 517.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 190.9±25.7 °C
Index of Refraction: 1.549
Molar Refractivity: 108.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12516.37
ACD/KOC (pH 5.5): 29823.84
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12516.37
ACD/KOC (pH 7.4): 29823.84
Polar Surface Area: 34 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 342.3±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) =  7.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-009  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  0.002042
       log Kow used: 7.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15412 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 :   3.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.46  (KowWin est)
  Log Kaw used:  -4.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5857
   Biowin2 (Non-Linear Model)     :   0.0418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2389
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5911
 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):  3.51E-005 Pa (2.63E-007 mm Hg)
  Log Koa (Koawin est  ): 12.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0856 
       Octanol/air (Koa) model:  0.441 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.9831 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.467E+005
      Log Koc:  5.166 

 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 = 4.182 (BCF = 1.521e+004)
       log Kow used: 7.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2862  hours   (119.3 days)
    Half-Life from Model Lake : 3.138E+004  hours   (1308 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00386         0.249        1000       
   Water     1.99            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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