ChemSpider 2D Image | Methyl (3beta,5xi,9xi,18alpha)-3-hydroxy-11-oxoolean-12-en-30-oate | C31H48O4

Methyl (3β,5ξ,9ξ,18α)-3-hydroxy-11-oxoolean-12-en-30-oate

  • Molecular FormulaC31H48O4
  • Average mass484.710 Da
  • Monoisotopic mass484.355255 Da
  • ChemSpider ID17466803

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(3β,5ξ,9ξ,18α)-3-Hydroxy-11-oxooléan-12-én-30-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (3β,5ξ,9ξ,18α)-3-hydroxy-11-oxoolean-12-en-30-oate [ACD/IUPAC Name]
Methyl-(3β,5ξ,9ξ,18α)-3-hydroxy-11-oxoolean-12-en-30-oat [German] [ACD/IUPAC Name]
Olean-12-en-30-oic acid, 3-hydroxy-11-oxo-, methyl ester, (3β,5ξ,9ξ,18α)- [ACD/Index Name]
(2S,4aS,6aS,6bR,10S,12aS,14bS)-methyl 10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 559.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±6.0 kJ/mol
    Flash Point: 170.8±23.6 °C
    Index of Refraction: 1.547
    Molar Refractivity: 138.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.00
    ACD/LogD (pH 5.5): 6.96
    ACD/BCF (pH 5.5): 114714.04
    ACD/KOC (pH 5.5): 145630.34
    ACD/LogD (pH 7.4): 6.96
    ACD/BCF (pH 7.4): 114714.04
    ACD/KOC (pH 7.4): 145630.34
    Polar Surface Area: 64 Å2
    Polarizability: 54.9±0.5 10-24cm3
    Surface Tension: 44.2±5.0 dyne/cm
    Molar Volume: 436.5±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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-013  (Modified Grain method)
    Subcooled liquid VP: 3.21E-011 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):  0.002125
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028599 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 :   6.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.053E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -8.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2471
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1330  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5639  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5352
   Biowin6 (MITI Non-Linear Model):   0.0476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8890
 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):  4.28E-009 Pa (3.21E-011 mm Hg)
  Log Koa (Koawin est  ): 15.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  701 
       Octanol/air (Koa) model:  1.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.4750 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.266E+005
      Log Koc:  5.103 

 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 = 4.558 (BCF = 3.611e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.046E+007  hours   (8.525E+005 days)
    Half-Life from Model Lake : 2.232E+008  hours   (9.3E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00832         2.1          1000       
   Water     0.796           4.32e+003    1000       
   Soil      41.3            8.64e+003    1000       
   Sediment  57.9            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement