ChemSpider 2D Image | (3S,3'''R)-3,3'-Methylenebis[1,1'-bi(cyclohexyliden)-2-one] | C25H36O2

(3S,3'''R)-3,3'-Methylenebis[1,1'-bi(cyclohexyliden)-2-one]

  • Molecular FormulaC25H36O2
  • Average mass368.552 Da
  • Monoisotopic mass368.271515 Da
  • ChemSpider ID1410084

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,3'''R)-3,3'-Methylenbis[1,1'-bi(cyclohexyliden)-2-on] [German] [ACD/IUPAC Name]
(3S,3'''R)-3,3'-Methylenebis[1,1'-bi(cyclohexyliden)-2-one] [ACD/IUPAC Name]
(3S,3'''R)-3,3'-Méthylènebis[1,1'-bi(cyclohexylidén)-2-one] [French] [ACD/IUPAC Name]
Cyclohexanone, 2,2'-methylenebis[6-cyclohexylidene-, (2S,2'R)- [ACD/Index Name]
(6S)-2-cyclohexylidene-6-[[(1R)-3-cyclohexylidene-2-oxocyclohexyl]methyl]cyclohexan-1-one
65475-91-4 [RN]

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

ZINC02150968 [DBID]
ZINC04027583 [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: 536.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 197.1±21.6 °C
    Index of Refraction: 1.557
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 6.07
    ACD/BCF (pH 5.5): 23958.70
    ACD/KOC (pH 5.5): 47468.44
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 23958.70
    ACD/KOC (pH 7.4): 47468.44
    Polar Surface Area: 34 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 338.3±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) =  8.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-009  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  0.000394
       log Kow used: 8.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049044 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 :   1.55E-007  atm-m3/mole
   Group Method:   4.15E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.545E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.29  (KowWin est)
  Log Kaw used:  -5.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.488
      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)    :   0.2411
   Biowin6 (MITI Non-Linear Model):   0.0764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7630
 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):  2.71E-005 Pa (2.03E-007 mm Hg)
  Log Koa (Koawin est  ): 13.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  7.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.8 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.7668 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.118744 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.169 Min
   Fraction sorbed to airborne particulates (phi): 0.849 (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 = 3.036 (BCF = 1086)
       log Kow used: 8.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.708E+005  hours   (1.129E+004 days)
    Half-Life from Model Lake : 2.955E+006  hours   (1.231E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00333         0.225        1000       
   Water     1.9             900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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