ChemSpider 2D Image | Androsterone sulfate | C19H30O5S

Androsterone sulfate

  • Molecular FormulaC19H30O5S
  • Average mass370.504 Da
  • Monoisotopic mass370.181396 Da
  • ChemSpider ID140383

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3α,5α)-17-Oxoandrostan-3-yl hydrogen sulfate [ACD/IUPAC Name]
(3α,5α)-17-Oxoandrostan-3-ylhydrogensulfat [German] [ACD/IUPAC Name]
2479-86-9 [RN]
Androstan-17-one, 3-(sulfooxy)-, (3α,5α)- [ACD/Index Name]
Androsterone sulfate
Hydrogénosulfate de (3α,5α)-17-oxoandrostan-3-yle [French] [ACD/IUPAC Name]
(3A,5A)ANDROSTAN-17-ONE,3-(SULFOOXY)-
(5α)-17-oxoandrostan-3α-yl hydrogen sulfate
[(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxidanesulfonic acid
[(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxidanesulfonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UK5M12Z93J [DBID]
LMST05020001 [DBID]
UNII:UK5M12Z93J [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.562
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): -1.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 289.7±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-012  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  1133
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -9.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2101
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9337  (months      )
   Biowin4 (Primary Survey Model) :   2.9841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1034
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2663
 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):  4.17E-008 Pa (3.13E-010 mm Hg)
  Log Koa (Koawin est  ): 9.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.9 
       Octanol/air (Koa) model:  0.00164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4258 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.429 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    :  4.587E+004
      Log Koc:  4.661 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.87E+007  hours   (2.446E+006 days)
    Half-Life from Model Lake : 6.403E+008  hours   (2.668E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.208           6.86         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 922 hr

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