ChemSpider 2D Image | Methyl 3,12-dioxoolean-9(11)-en-28-oate | C31H46O4

Methyl 3,12-dioxoolean-9(11)-en-28-oate

  • Molecular FormulaC31H46O4
  • Average mass482.694 Da
  • Monoisotopic mass482.339600 Da
  • ChemSpider ID8752165

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

218600-50-1 [RN]
3,12-Dioxooléan-9(11)-én-28-oate de méthyle [French] [ACD/IUPAC Name]
Methyl 3,12-dioxoolean-9(11)-en-28-oate [ACD/IUPAC Name]
Methyl-3,12-dioxoolean-9(11)-en-28-oat [German] [ACD/IUPAC Name]
Olean-9(11)-en-28-oic acid, 3,12-dioxo-, methyl ester [ACD/Index Name]
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-methyl 2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4a-carboxylate
[218600-50-1] [RN]
3,12-Dioxoolean-9(11)-en-28-oic acid methyl ester
3,12-Dioxo-olean-9(11)-en-28-oic acid methyl ester
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicene-4a(2H)-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 557.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 232.7±30.2 °C
    Index of Refraction: 1.542
    Molar Refractivity: 137.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.82
    ACD/LogD (pH 5.5): 6.79
    ACD/BCF (pH 5.5): 85025.51
    ACD/KOC (pH 5.5): 117530.70
    ACD/LogD (pH 7.4): 6.79
    ACD/BCF (pH 7.4): 85025.51
    ACD/KOC (pH 7.4): 117530.70
    Polar Surface Area: 60 Å2
    Polarizability: 54.4±0.5 10-24cm3
    Surface Tension: 43.1±5.0 dyne/cm
    Molar Volume: 435.4±5.0 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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 7.88E-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):  0.001849
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027447 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.082E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -7.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3980
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9550  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4152  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4853
   Biowin6 (MITI Non-Linear Model):   0.0484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4531
 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):  1.05E-006 Pa (7.88E-009 mm Hg)
  Log Koa (Koawin est  ): 14.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86 
       Octanol/air (Koa) model:  42.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6526 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.367E+005
      Log Koc:  5.374 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.438 (BCF = 2.742e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.958E+006  hours   (8.158E+004 days)
    Half-Life from Model Lake : 2.136E+007  hours   (8.9E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.00795         2.1          1000       
   Water     0.919           4.32e+003    1000       
   Soil      43.5            8.64e+003    1000       
   Sediment  55.6            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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