ChemSpider 2D Image | soyasapogenol C | C30H48O2

soyasapogenol C

  • Molecular FormulaC30H48O2
  • Average mass440.701 Da
  • Monoisotopic mass440.365417 Da
  • ChemSpider ID2340810

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β)-Oleana-12,21-dien-3,24-diol [German] [ACD/IUPAC Name]
(3β)-Oleana-12,21-diene-3,24-diol [ACD/IUPAC Name]
(3β)-Oléana-12,21-diène-3,24-diol [French] [ACD/IUPAC Name]
595-14-2 [RN]
Oleana-12,21-diene-3,24-diol, (3β)- [ACD/Index Name]
soyasapogenol C
(3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol
(3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-4-methylol-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol
Oleana-12,21-diene-3,23-diol, (3β,4β)-
Sapogenol C

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

35SAU9R0QU [DBID]
UNII:35SAU9R0QU [DBID]
UNII-35SAU9R0QU [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: 527.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.2±6.0 kJ/mol
Flash Point: 214.4±24.7 °C
Index of Refraction: 1.562
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 8.96
ACD/LogD (pH 5.5): 8.35
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 833327.00
ACD/LogD (pH 7.4): 8.35
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 833327.00
Polar Surface Area: 40 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 411.4±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) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-013  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  0.000295
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  -3.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2484
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2725  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5502  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4074
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4577
 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):  8.36E-009 Pa (6.27E-011 mm Hg)
  Log Koa (Koawin est  ): 11.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  359 
       Octanol/air (Koa) model:  0.0899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.2398 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 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    :  2.704E+005
      Log Koc:  5.432 

 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 = 3.552 (BCF = 3567)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      223.6  hours   (9.317 days)
    Half-Life from Model Lake :       2615  hours   (109 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       0.00432         1.02         1000       
   Water     0.754           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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