ChemSpider 2D Image | (3beta,12alpha,17alpha)-3,12-Dihydroxy-13,28-epoxyoleanan-28-one | C30H48O4

(3β,12α,17α)-3,12-Dihydroxy-13,28-epoxyoleanan-28-one

  • Molecular FormulaC30H48O4
  • Average mass472.700 Da
  • Monoisotopic mass472.355255 Da
  • ChemSpider ID9288617
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3β,12α,17α)-3,12-Dihydroxy-13,28-epoxyoleanan-28-on [German] [ACD/IUPAC Name]
(3β,12α,17α)-3,12-Dihydroxy-13,28-epoxyoleanan-28-one [ACD/IUPAC Name]
(3β,12α,17α)-3,12-Dihydroxy-13,28-époxyoléanan-28-one [French] [ACD/IUPAC Name]
Oleanan-28-one, 13,28-epoxy-3,12-dihydroxy-, (3β,12α,17α)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 592.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.4±6.0 kJ/mol
Flash Point: 187.1±23.6 °C
Index of Refraction: 1.565
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23922.34
ACD/KOC (pH 5.5): 47416.92
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23922.34
ACD/KOC (pH 7.4): 47416.92
Polar Surface Area: 67 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 409.9±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) =  8.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-015  (Modified Grain method)
    Subcooled liquid VP: 1.12E-012 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):  0.0001141
       log Kow used: 8.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.085E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.16  (KowWin est)
  Log Kaw used:  -6.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2734
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1298  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5795  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7075
   Biowin6 (MITI Non-Linear Model):   0.1172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6260
 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):  1.49E-010 Pa (1.12E-012 mm Hg)
  Log Koa (Koawin est  ): 14.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+004 
       Octanol/air (Koa) model:  240 
   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 =  45.6572 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.757E+004
      Log Koc:  4.575 

 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 = 3.215 (BCF = 1642)
       log Kow used: 8.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.516E+005  hours   (1.465E+004 days)
    Half-Life from Model Lake : 3.836E+006  hours   (1.598E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0179          5.62         1000       
   Water     0.718           4.32e+003    1000       
   Soil      42.4            8.64e+003    1000       
   Sediment  56.8            3.89e+004    0          
     Persistence Time: 1.14e+004 hr




                    

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