ChemSpider 2D Image | (24xi)-Stigmastane-3,7,12,24-tetrol | C29H52O4

(24ξ)-Stigmastane-3,7,12,24-tetrol

  • Molecular FormulaC29H52O4
  • Average mass464.721 Da
  • Monoisotopic mass464.386566 Da
  • ChemSpider ID129442
  • defined stereocentres - 7 of 12 defined stereocentres


More details:






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

(24ξ)-Stigmastan-3,7,12,24-tetrol [German] [ACD/IUPAC Name]
(24ξ)-Stigmastane-3,7,12,24-tetrol [ACD/IUPAC Name]
(24ξ)-Stigmastane-3,7,12,24-tétrol [French] [ACD/IUPAC Name]
Stigmastane-3,7,12,24-tetrol, (24ξ)- [ACD/Index Name]
24-EC-3,7,12,24-Tetrol
24-Ethyl-5β-cholestane-3α,7α,12α,24ξ-tetrol
24-ethylcholestane-3,7,12,24-tetrol
93522-97-5 [RN]
Stigmastane-3,7,12,24-tetrol, N-(2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl)-, (3α,5β,7α,12α,24ξ)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 585.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 240.3±24.7 °C
Index of Refraction: 1.536
Molar Refractivity: 134.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 991.50
ACD/KOC (pH 5.5): 4856.77
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 991.50
ACD/KOC (pH 7.4): 4856.77
Polar Surface Area: 81 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 430.7±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-015  (Modified Grain method)
    Subcooled liquid VP: 5.14E-013 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):  0.02146
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-008  atm-m3/mole
   Group Method:   3.70E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.036E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -6.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4507
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0157  (months      )
   Biowin4 (Primary Survey Model) :   3.1053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3028
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0240
 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):  6.85E-011 Pa (5.14E-013 mm Hg)
  Log Koa (Koawin est  ): 11.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E+004 
       Octanol/air (Koa) model:  0.157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.3413 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.681 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    :  5.786E+005
      Log Koc:  5.762 

 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 = 3.581 (BCF = 3812)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.081E+004  hours   (3784 days)
    Half-Life from Model Lake : 9.908E+005  hours   (4.128E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.0427          3.36         1000       
   Water     4.87            1.44e+003    1000       
   Soil      48.4            2.88e+003    1000       
   Sediment  46.7            1.3e+004     0          
     Persistence Time: 3.17e+003 hr




                    

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