ChemSpider 2D Image | (3beta,5alpha,6alpha)-6-Hydroxycholestan-3-yl hydrogen sulfate | C27H48O5S

(3β,5α,6α)-6-Hydroxycholestan-3-yl hydrogen sulfate

  • Molecular FormulaC27H48O5S
  • Average mass484.732 Da
  • Monoisotopic mass484.322235 Da
  • ChemSpider ID2299891

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,5α,6α)-6-Hydroxycholestan-3-yl hydrogen sulfate [ACD/IUPAC Name]
(3β,5α,6α)-6-Hydroxycholestan-3-ylhydrogensulfat [German] [ACD/IUPAC Name]
Cholestane-3,6-diol, 3-(hydrogen sulfate), (3β,5α,6α)- [ACD/Index Name]
Hydrogénosulfate de (3β,5α,6α)-6-hydroxycholestan-3-yle [French] [ACD/IUPAC Name]

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: 1.540
Molar Refractivity: 132.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.61
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 5.04
ACD/KOC (pH 5.5): 11.22
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 5.04
ACD/KOC (pH 7.4): 11.22
Polar Surface Area: 92 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 421.7±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-015  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  0.05444
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  282.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -9.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3076
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8637  (months      )
   Biowin4 (Primary Survey Model) :   2.9709  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1397
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0352
 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):  3.97E-011 Pa (2.98E-013 mm Hg)
  Log Koa (Koawin est  ): 14.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E+004 
       Octanol/air (Koa) model:  29.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7420 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.633 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    :  2.319E+006
      Log Koc:  6.365 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.242E+007  hours   (3.017E+006 days)
    Half-Life from Model Lake :   7.9E+008  hours   (3.292E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.0827          5.27         1000       
   Water     8.63            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  23.1            1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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