ChemSpider 2D Image | soyasapogenol A | C30H50O4

soyasapogenol A

  • Molecular FormulaC30H50O4
  • Average mass474.716 Da
  • Monoisotopic mass474.370911 Da
  • ChemSpider ID10217330

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3β,21β,22β)-Olean-12-en-3,21,22,24-tetrol [German] [ACD/IUPAC Name]
(3β,21β,22β)-Olean-12-ene-3,21,22,24-tetrol [ACD/IUPAC Name]
(3β,21β,22β)-Oléan-12-ène-3,21,22,24-tétrol [French] [ACD/IUPAC Name]
508-01-0 [RN]
Olean-12-ene-3,21,22,24-tetrol, (3β,21β,22β)- [ACD/Index Name]
soyasapogenol A
SOYASAPOGENOL A(P)
(3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-2,2,4a,6a,6b,9,12a-heptamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
(3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
(3R,4S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,10-triol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

43T6J3O9WL [DBID]
UNII:43T6J3O9WL [DBID]
UNII-43T6J3O9WL [DBID]
  • Miscellaneous

    • Chemical Class:

      A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3<stereo>beta</stereo>, 21<stereo>beta</stereo>, 22<stereo>bet a</stereo> and 24-positions. ChEBI CHEBI:62440
      A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 21beta, 22bet; a and 24-positions. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62440
      A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 21beta, 22beta and 24-positions. ChEBI CHEBI:62440

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

Density: 1.1±0.1 g/cm3
Boiling Point: 571.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.5±6.0 kJ/mol
Flash Point: 233.6±24.7 °C
Index of Refraction: 1.574
Molar Refractivity: 136.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29933.94
ACD/KOC (pH 5.5): 55670.18
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29933.94
ACD/KOC (pH 7.4): 55670.18
Polar Surface Area: 81 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 413.8±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-016  (Modified Grain method)
    Subcooled liquid VP: 8.61E-014 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):  0.04992
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.367E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -6.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0529
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5172  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6410
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9662
 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):  1.15E-011 Pa (8.61E-014 mm Hg)
  Log Koa (Koawin est  ): 11.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E+005 
       Octanol/air (Koa) model:  0.0818 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.6649 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 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    :  7.732E+005
      Log Koc:  5.888 

 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 = 3.193 (BCF = 1561)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+005  hours   (6305 days)
    Half-Life from Model Lake : 1.651E+006  hours   (6.879E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.00912         1.2          1000       
   Water     4.14            4.32e+003    1000       
   Soil      72.9            8.64e+003    1000       
   Sediment  23              3.89e+004    0          
     Persistence Time: 5.93e+003 hr

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