ChemSpider 2D Image | Gypsogenin | C30H46O4

Gypsogenin

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID83794

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3b,4a)-3-Hydroxy-23-oxoolean-12-en-28-oic Acid
(3β)-3-Hydroxy-23-oxoolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-3-Hydroxy-23-oxoolean-12-en-28-säure [German] [ACD/IUPAC Name]
211-353-7 [EINECS]
639-14-5 [RN]
Acide (3β)-3-hydroxy-23-oxooléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Albasapogenin
Gypsogenin
Olean-12-en-28-oic acid, 3-hydroxy-23-oxo-, (3β)- [ACD/Index Name]
(3β,4A)-3-HYDROXY-23-OXOOLEAN-12-EN-28-OIC ACID
More...

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

2A9SGC905J [DBID]
C08950 [DBID]
UNII:2A9SGC905J [DBID]
UNII-2A9SGC905J [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 581.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.8±6.0 kJ/mol
Flash Point: 319.3±26.6 °C
Index of Refraction: 1.564
Molar Refractivity: 133.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.56
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 29153.79
ACD/KOC (pH 5.5): 29718.23
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 458.61
ACD/KOC (pH 7.4): 467.49
Polar Surface Area: 75 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 411.8±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-015  (Modified Grain method)
    MP  (exp database):  275 deg C
    Subcooled liquid VP: 3.85E-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):  0.02666
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2713 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.570E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -10.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0641
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4332  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9597  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7269
   Biowin6 (MITI Non-Linear Model):   0.1426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3205
 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):  5.13E-010 Pa (3.85E-012 mm Hg)
  Log Koa (Koawin est  ): 17.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E+003 
       Octanol/air (Koa) model:  2.64E+004 
   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 = 174.1163 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 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    :  3.174E+004
      Log Koc:  4.502 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.896E+009  hours   (7.9E+007 days)
    Half-Life from Model Lake : 2.068E+010  hours   (8.618E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       0.00474         1.06         1000       
   Water     1.06            4.32e+003    1000       
   Soil      43.1            8.64e+003    1000       
   Sediment  55.9            3.89e+004    0          
     Persistence Time: 1e+004 hr

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