ChemSpider 2D Image | (22beta)-22,29-Epoxyolean-12-ene-3,29-dione | C30H44O3

(22β)-22,29-Epoxyolean-12-ene-3,29-dione

  • Molecular FormulaC30H44O3
  • Average mass452.669 Da
  • Monoisotopic mass452.329041 Da
  • ChemSpider ID152089

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(22β)-22,29-Epoxyolean-12-en-3,29-dion [German] [ACD/IUPAC Name]
(22β)-22,29-Epoxyolean-12-ene-3,29-dione [ACD/IUPAC Name]
(22β)-22,29-Époxyoléan-12-ène-3,29-dione [French] [ACD/IUPAC Name]
Olean-12-ene-3,29-dione, 22,29-epoxy-, (22β)- [ACD/Index Name]
84104-70-1 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL484854/
Olean-12-en-29-oic acid, 22-hydroxy-3-oxo-, γ-lactone, (20α,22α)-
Wilforlide B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 553.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 233.4±30.2 °C
Index of Refraction: 1.558
Molar Refractivity: 130.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.79
ACD/BCF (pH 5.5): 85146.86
ACD/KOC (pH 5.5): 117650.65
ACD/LogD (pH 7.4): 6.79
ACD/BCF (pH 7.4): 85146.86
ACD/KOC (pH 7.4): 117650.65
Polar Surface Area: 43 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 404.4±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) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-011  (Modified Grain method)
    Subcooled liquid VP: 8.21E-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):  0.0003766
       log Kow used: 7.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  -4.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3905
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0438  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4807  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4690
   Biowin6 (MITI Non-Linear Model):   0.0434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9422
 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):  1.09E-006 Pa (8.21E-009 mm Hg)
  Log Koa (Koawin est  ): 12.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  0.288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.2548 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.033 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  1.45E+006
      Log Koc:  6.161 

 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 = 3.844 (BCF = 6978)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1166  hours   (48.6 days)
    Half-Life from Model Lake :  1.29E+004  hours   (537.6 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       0.0055          1.33         1000       
   Water     0.759           4.32e+003    1000       
   Soil      40.3            8.64e+003    1000       
   Sediment  58.9            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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