ChemSpider 2D Image | 3alpha-hydroxyolean-11-en-28,13beta-olide | C30H46O3

3α-hydroxyolean-11-en-28,13β-olide

  • Molecular FormulaC30H46O3
  • Average mass454.684 Da
  • Monoisotopic mass454.344696 Da
  • ChemSpider ID8941476

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α)-3-Hydroxy-13,28-epoxyolean-11-en-28-on [German] [ACD/IUPAC Name]
(3α)-3-Hydroxy-13,28-epoxyolean-11-en-28-one [ACD/IUPAC Name]
(3α)-3-Hydroxy-13,28-époxyoléan-11-én-28-one [French] [ACD/IUPAC Name]
3α-hydroxyolean-11-en-28,13β-olide
Olean-11-en-28-one, 13,28-epoxy-3-hydroxy-, (3α)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL520030/
  • Miscellaneous

    • Chemical Class:

      A terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by an <stereo>alpha</stereo>-hydroxy group at position 3. It has been isolated from the leaves and twigs of <ital>Fatsia polycarpa</ ital>. ChEBI CHEBI:69224
      A terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by an alpha-hydroxy group at position 3. It has been isolated from the leaves and twigs of Fatsia polycarpa. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69224, CHEBI:69224

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

Density: 1.1±0.1 g/cm3
Boiling Point: 559.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.7±6.0 kJ/mol
Flash Point: 210.7±22.9 °C
Index of Refraction: 1.565
Molar Refractivity: 132.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.53
ACD/LogD (pH 5.5): 7.15
ACD/BCF (pH 5.5): 158713.02
ACD/KOC (pH 5.5): 183728.03
ACD/LogD (pH 7.4): 7.15
ACD/BCF (pH 7.4): 158713.02
ACD/KOC (pH 7.4): 183728.03
Polar Surface Area: 47 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 405.4±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) =  7.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-013  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  0.00102
       log Kow used: 7.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3921e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.247E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.78  (KowWin est)
  Log Kaw used:  -5.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4235
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0097  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4760  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5802
   Biowin6 (MITI Non-Linear Model):   0.0722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8253
 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):  6.45E-009 Pa (4.84E-011 mm Hg)
  Log Koa (Koawin est  ): 13.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  465 
       Octanol/air (Koa) model:  4.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.5565 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.433 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    :  7.422E+005
      Log Koc:  5.871 

 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 = 3.740 (BCF = 5499)
       log Kow used: 7.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.435E+004  hours   (598 days)
    Half-Life from Model Lake : 1.567E+005  hours   (6531 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00977         2.56         1000       
   Water     0.746           4.32e+003    1000       
   Soil      41.1            8.64e+003    1000       
   Sediment  58.2            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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