ChemSpider 2D Image | ?-sitosteryl sulfate | C29H50O4S

?-sitosteryl sulfate

  • Molecular FormulaC29H50O4S
  • Average mass494.770 Da
  • Monoisotopic mass494.342987 Da
  • ChemSpider ID2300933

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β)-Stigmast-5-en-3-yl hydrogen sulfate [ACD/IUPAC Name]
(3β)-Stigmast-5-en-3-ylhydrogensulfat [German] [ACD/IUPAC Name]
?-sitosteryl sulfate
24815-93-8 [RN]
Hydrogénosulfate de (3β)-stigmast-5-én-3-yle [French] [ACD/IUPAC Name]
Stigmast-5-en-3-ol, hydrogen sulfate, (3β)- [ACD/Index Name]
24-β-Ethylcholest-5-en-3-β-ol sulfate
Cholest-5-en-3-β-ol, 24-β-ethyl-, sulfate salt (1:1)
Sitosterol sulfate
Stigmast-5-en-3-ol, hydrogen sulfate, (3-β)- (9CI)
More...

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

B3TPL6G216 [DBID]
UNII:B3TPL6G216 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.535
Molar Refractivity: 139.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 11.02
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 1055.19
ACD/KOC (pH 5.5): 514.00
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 1055.19
ACD/KOC (pH 7.4): 514.00
Polar Surface Area: 72 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 449.2±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) =  7.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-014  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  0.0004517
       log Kow used: 7.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.580E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.30  (KowWin est)
  Log Kaw used:  -4.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1441
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6815  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8270  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3997
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5658
 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):  4.84E-010 Pa (3.63E-012 mm Hg)
  Log Koa (Koawin est  ): 11.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+003 
       Octanol/air (Koa) model:  0.135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.6040 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 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    :  1.481E+008
      Log Koc:  8.171 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1466  hours   (61.06 days)
    Half-Life from Model Lake : 1.617E+004  hours   (673.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.00553         1.33         1000       
   Water     0.788           4.32e+003    1000       
   Soil      40.6            8.64e+003    1000       
   Sediment  58.6            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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