ChemSpider 2D Image | Methyl 2,2-dimethyl-4,6-dioxo-5-stearoylcyclohexanecarboxylate | C28H48O5

Methyl 2,2-dimethyl-4,6-dioxo-5-stearoylcyclohexanecarboxylate

  • Molecular FormulaC28H48O5
  • Average mass464.678 Da
  • Monoisotopic mass464.350189 Da
  • ChemSpider ID2973083

More details:

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

2,2-Diméthyl-4,6-dioxo-5-stearoylcyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2,2-dimethyl-4,6-dioxo-5-(1-oxooctadecyl)-, methyl ester [ACD/Index Name]
Methyl 2,2-dimethyl-4,6-dioxo-5-stearoylcyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-2,2-dimethyl-4,6-dioxo-5-stearoylcyclohexancarboxylat [German] [ACD/IUPAC Name]
168200-18-8 [RN]
AC1MW451
AGN-PC-0KZFTF
MCULE-1131916570
methyl 2,2-dimethyl-5-octadecanoyl-4,6-dioxocyclohexane-1-carboxylate
methyl 2,2-dimethyl-5-octadecanoyl-4,6-dioxocyclohexanecarboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 563.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 234.8±30.2 °C
    Index of Refraction: 1.471
    Molar Refractivity: 131.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 19
    #Rule of 5 Violations: 1
    ACD/LogP: 9.20
    ACD/LogD (pH 5.5): 6.66
    ACD/BCF (pH 5.5): 20414.87
    ACD/KOC (pH 5.5): 10317.60
    ACD/LogD (pH 7.4): 6.32
    ACD/BCF (pH 7.4): 9409.86
    ACD/KOC (pH 7.4): 4755.71
    Polar Surface Area: 78 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 470.8±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) =  9.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-011  (Modified Grain method)
    Subcooled liquid VP: 3.78E-009 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):  7.907e-006
       log Kow used: 9.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.58  (KowWin est)
  Log Kaw used:  -9.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6455
   Biowin2 (Non-Linear Model)     :   0.3211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9312
   Biowin6 (MITI Non-Linear Model):   0.7995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7633
 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):  5.04E-007 Pa (3.78E-009 mm Hg)
  Log Koa (Koawin est  ): 19.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95 
       Octanol/air (Koa) model:  4.45E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8147 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.576E+005
      Log Koc:  5.197 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.46E+008  hours   (1.025E+007 days)
    Half-Life from Model Lake : 2.684E+009  hours   (1.118E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00567         9.23         1000       
   Water     1.6             900          1000       
   Soil      39.6            1.8e+003     1000       
   Sediment  58.8            8.1e+003     0          
     Persistence Time: 4.04e+003 hr

    Click to predict properties on the Chemicalize site


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