ChemSpider 2D Image | Methyl 3-oxolup-20(29)-en-28-oate | C31H48O3

Methyl 3-oxolup-20(29)-en-28-oate

  • Molecular FormulaC31H48O3
  • Average mass468.711 Da
  • Monoisotopic mass468.360352 Da
  • ChemSpider ID8942018

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

3-Oxolup-20(29)-én-28-oate de méthyle [French] [ACD/IUPAC Name]
Lup-20(29)-en-28-oic acid, 3-oxo-, methyl ester [ACD/Index Name]
Methyl 3-oxolup-20(29)-en-28-oate [ACD/IUPAC Name]
Methyl-3-oxolup-20(29)-en-28-oat [German] [ACD/IUPAC Name]
3-OXO-LUP-20(29)-EN-28-OIC ACID METHYL ESTER
4356-31-4 [RN]
Betulonic acid methyl ester
Betulonicacidmethylester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL376266/
methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
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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: 521.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 216.8±25.4 °C
Index of Refraction: 1.514
Molar Refractivity: 136.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.83
ACD/LogD (pH 5.5): 8.17
ACD/BCF (pH 5.5): 955629.31
ACD/KOC (pH 5.5): 664140.38
ACD/LogD (pH 7.4): 8.17
ACD/BCF (pH 7.4): 955629.31
ACD/KOC (pH 7.4): 664140.38
Polar Surface Area: 43 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 453.7±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) =  7.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-010  (Modified Grain method)
    Subcooled liquid VP: 6.28E-008 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):  0.0002613
       log Kow used: 7.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.77  (KowWin est)
  Log Kaw used:  -3.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2142
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2205  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6110  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3920
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7620
 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):  8.37E-006 Pa (6.28E-008 mm Hg)
  Log Koa (Koawin est  ): 11.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  0.129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.8009 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.912E+006
      Log Koc:  6.464 

 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 = 3.752 (BCF = 5650)
       log Kow used: 7.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      464.8  hours   (19.37 days)
    Half-Life from Model Lake :       5252  hours   (218.9 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00961         2.49         1000       
   Water     0.748           4.32e+003    1000       
   Soil      40.9            8.64e+003    1000       
   Sediment  58.3            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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