ChemSpider 2D Image | Cholesterol sulfate | C27H46O4S

Cholesterol sulfate

  • Molecular FormulaC27H46O4S
  • Average mass466.717 Da
  • Monoisotopic mass466.311676 Da
  • ChemSpider ID58586
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3β)-Cholest-5-en-3-yl hydrogen sulfate [ACD/IUPAC Name]
(3β)-Cholest-5-en-3-ylhydrogensulfat [German] [ACD/IUPAC Name]
1256-86-6 [RN]
Cholest-5-en-3-ol, hydrogen sulfate, (3β)- [ACD/Index Name]
Cholesterol hydrogen sulfate
Cholesterol sulfate
cholesteryl sulfate
Hydrogénosulfate de (3β)-cholest-5-én-3-yle [French] [ACD/IUPAC Name]
Cholest-5-en-3b-ol sulfate
(3S,8S,9S,10R,13R,14S,17R)-10,13-DIMETHYL-17-[(2R)-6-METHYLHEPTAN-2-YL ]-3-SULFOOXY-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A ]PHENANTHRENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KU576NT9O9 [DBID]
AIDS027308 [DBID]
AIDS-027308 [DBID]
CCRIS 7559 [DBID]
CHEBI:35377 [DBID]
CMC_13400 [DBID]
NSC628320 (SODIUM SALT) [DBID]
UNII:KU576NT9O9 [DBID]
UNII-KU576NT9O9 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.539
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 10.14
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 280.77
ACD/KOC (pH 5.5): 199.25
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 280.77
ACD/KOC (pH 7.4): 199.25
Polar Surface Area: 72 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 416.4±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-014  (Modified Grain method)
    Subcooled liquid VP: 1.16E-011 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):  0.004071
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -4.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1575
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7435  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8675  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2659
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3203
 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):  1.55E-009 Pa (1.16E-011 mm Hg)
  Log Koa (Koawin est  ): 11.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+003 
       Octanol/air (Koa) model:  0.0292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.7 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.0909 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.060 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    :  4.637E+007
      Log Koc:  7.666 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2507  hours   (104.5 days)
    Half-Life from Model Lake : 2.753E+004  hours   (1147 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       0.00607         1.35         1000       
   Water     1.11            4.32e+003    1000       
   Soil      43.8            8.64e+003    1000       
   Sediment  55.1            3.89e+004    0          
     Persistence Time: 9.94e+003 hr




                    

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