ChemSpider 2D Image | (3beta,15alpha,17xi)-3-Hydroxy-15,28-epoxyolean-12-en-28-one | C30H46O3

(3β,15α,17ξ)-3-Hydroxy-15,28-epoxyolean-12-en-28-one

  • Molecular FormulaC30H46O3
  • Average mass454.684 Da
  • Monoisotopic mass454.344696 Da
  • ChemSpider ID149444

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3β,15α,17ξ)-3-Hydroxy-15,28-epoxyolean-12-en-28-on [German] [ACD/IUPAC Name]
(3β,15α,17ξ)-3-Hydroxy-15,28-epoxyolean-12-en-28-one [ACD/IUPAC Name]
(3β,15α,17ξ)-3-Hydroxy-15,28-époxyoléan-12-én-28-one [French] [ACD/IUPAC Name]
Olean-12-en-28-one, 15,28-epoxy-3-hydroxy-, (3β,15α,17ξ)- [ACD/Index Name]
50927-96-3 [RN]
Astrantiagenin G
Olean-12-en-28-oic acid, 3,15-dihydroxy-, γ-lactone, (3β,15β)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 564.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.5±6.0 kJ/mol
Flash Point: 213.2±22.9 °C
Index of Refraction: 1.563
Molar Refractivity: 131.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.59
ACD/LogD (pH 5.5): 7.44
ACD/BCF (pH 5.5): 266417.56
ACD/KOC (pH 5.5): 266190.38
ACD/LogD (pH 7.4): 7.44
ACD/BCF (pH 7.4): 266417.56
ACD/KOC (pH 7.4): 266190.38
Polar Surface Area: 47 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 44.8±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) =  7.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-013  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  0.0008484
       log Kow used: 7.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.87  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2396
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2218  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6295  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5188
   Biowin6 (MITI Non-Linear Model):   0.0427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3781
 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):  4.49E-009 Pa (3.37E-011 mm Hg)
  Log Koa (Koawin est  ): 13.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  668 
       Octanol/air (Koa) model:  4.33 
   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 = 123.5887 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.039 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.757E+005
      Log Koc:  5.890 

 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 = 3.612 (BCF = 4091)
       log Kow used: 7.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+004  hours   (505.1 days)
    Half-Life from Model Lake : 1.324E+005  hours   (5518 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  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       0.00551         1.33         1000       
   Water     0.753           4.32e+003    1000       
   Soil      40.3            8.64e+003    1000       
   Sediment  59              3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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