ChemSpider 2D Image | (3beta,6beta)-Stigmast-4-ene-3,6-diol | C29H50O2

(3β,6β)-Stigmast-4-ene-3,6-diol

  • Molecular FormulaC29H50O2
  • Average mass430.706 Da
  • Monoisotopic mass430.381073 Da
  • ChemSpider ID8726001

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,6β)-Stigmast-4-en-3,6-diol [German] [ACD/IUPAC Name]
(3β,6β)-Stigmast-4-ene-3,6-diol [ACD/IUPAC Name]
(3β,6β)-Stigmast-4-ène-3,6-diol [French] [ACD/IUPAC Name]
Stigmast-4-ene-3,6-diol, (3β,6β)- [ACD/Index Name]
113626-76-9 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL487767/
MFCD03424239
Stigmast-4-ene-3,6-diol [ACD/Index Name] [ACD/IUPAC Name]
Stigmast-4-ene-3,6-diol, (3??,6??)-
Stigmast-4-ene-3β,6β-diol

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 536.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±6.0 kJ/mol
    Flash Point: 218.9±21.4 °C
    Index of Refraction: 1.531
    Molar Refractivity: 130.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 9.20
    ACD/LogD (pH 5.5): 8.01
    ACD/BCF (pH 5.5): 713651.31
    ACD/KOC (pH 5.5): 538884.13
    ACD/LogD (pH 7.4): 8.01
    ACD/BCF (pH 7.4): 713651.31
    ACD/KOC (pH 7.4): 538884.13
    Polar Surface Area: 40 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 40.6±5.0 dyne/cm
    Molar Volume: 422.2±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) =  8.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-012  (Modified Grain method)
    Subcooled liquid VP: 1.75E-010 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):  0.0001053
       log Kow used: 8.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014382 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.52  (KowWin est)
  Log Kaw used:  -3.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4921
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1430  (months      )
   Biowin4 (Primary Survey Model) :   3.1783  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1059
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1408
 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):  2.33E-008 Pa (1.75E-010 mm Hg)
  Log Koa (Koawin est  ): 11.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  0.184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.5083 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 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    :  2.263E+005
      Log Koc:  5.355 

 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 = 2.734 (BCF = 541.9)
       log Kow used: 8.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      114.6  hours   (4.776 days)
    Half-Life from Model Lake :       1424  hours   (59.35 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0117          1.24         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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