ChemSpider 2D Image | stigmastane-3beta,5alpha,6beta-triol | C29H52O3

stigmastane-3β,5α,6β-triol

  • Molecular FormulaC29H52O3
  • Average mass448.721 Da
  • Monoisotopic mass448.391632 Da
  • ChemSpider ID2300310

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3β,5α,6β)-Stigmastan-3,5,6-triol [German] [ACD/IUPAC Name]
(3β,5α,6β)-Stigmastane-3,5,6-triol [ACD/IUPAC Name]
(3β,5α,6β)-Stigmastane-3,5,6-triol [French] [ACD/IUPAC Name]
20835-91-0 [RN]
5α-Stigmastane-3β,5,6β-triol
Stigmastane-3,5,6-triol, (3β,5α,6β)- [ACD/Index Name]
stigmastane-3β,5α,6β-triol
(3β,5α,6β,24R)-Stigmastane-3,5,6-triol
5α,6β-dihydroxysitosterol
5α-Stigmastane-3β,5,6β-triol 3-monobenzoate
More...
  • Miscellaneous

    • Chemical Class:

      A 3<stereo>beta</stereo>-hydroxy steroid that is stigmastane substituted by hydroxy groups at positions 3, 5 and 6 (the 3<stereo>beta</stereo>,5<stereo>alpha</stereo>,6<stereo>beta</stereo> stereois omer). It has been isolated from the roots of <ital>Breynia fruticosa</ital>. ChEBI CHEBI:67593
      A 3beta-hydroxy steroid that is stigmastane substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereois; omer). It has been isolated from the roots of Breynia fruticosa. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67593
      A 3beta-hydroxy steroid that is stigmastane substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the roots of Breynia fruticosa. ChEBI CHEBI:67593

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

Density: 1.0±0.1 g/cm3
Boiling Point: 535.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.4±6.0 kJ/mol
Flash Point: 216.2±21.9 °C
Index of Refraction: 1.532
Molar Refractivity: 132.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.61
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49587.98
ACD/KOC (pH 5.5): 79897.39
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49587.98
ACD/KOC (pH 7.4): 79897.39
Polar Surface Area: 61 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 428.3±3.0 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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-014  (Modified Grain method)
    Subcooled liquid VP: 9.33E-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):  0.001316
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-007  atm-m3/mole
   Group Method:   1.94E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.746E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -4.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2996
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8911  (months      )
   Biowin4 (Primary Survey Model) :   2.9989  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1335
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5215
 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):  1.24E-009 Pa (9.33E-012 mm Hg)
  Log Koa (Koawin est  ): 11.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+003 
       Octanol/air (Koa) model:  0.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4195 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 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    :  3.526E+005
      Log Koc:  5.547 

 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 = 4.675 (BCF = 4.735e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3275  hours   (136.4 days)
    Half-Life from Model Lake :  3.59E+004  hours   (1496 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.027           3.15         1000       
   Water     1.5             1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  66.3            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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