ChemSpider 2D Image | (3beta,16beta)-3-Hydroxy-17-oxoandrost-5-en-16-yl hydrogen sulfate | C19H28O6S

(3β,16β)-3-Hydroxy-17-oxoandrost-5-en-16-yl hydrogen sulfate

  • Molecular FormulaC19H28O6S
  • Average mass384.487 Da
  • Monoisotopic mass384.160645 Da
  • ChemSpider ID147698

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,16β)-3-Hydroxy-17-oxoandrost-5-en-16-yl hydrogen sulfate [ACD/IUPAC Name]
(3β,16β)-3-Hydroxy-17-oxoandrost-5-en-16-ylhydrogensulfat [German] [ACD/IUPAC Name]
Androst-5-en-17-one, 3-hydroxy-16-(sulfooxy)-, (3β,16β)- [ACD/Index Name]
Hydrogénosulfate de (3β,16β)-3-hydroxy-17-oxoandrost-5-én-16-yle [French] [ACD/IUPAC Name]
[(3S,8R,9S,10R,13S,14S,16S)-3-Hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] hydrogen sulfate
16 α-OH-DHEA-sulfate
16-Hydroxydehydroepiandrosterone sulfate
16β-Hydroxydehydroepiandrosterone sulfate
16β-OH-Dhea sulfate
28905-55-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 95.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 280.2±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-014  (Modified Grain method)
    Subcooled liquid VP: 5.36E-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):  2.266e+004
       log Kow used: -0.91 (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 :   5.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.926E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -12.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3622
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0627  (months      )
   Biowin4 (Primary Survey Model) :   3.0934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1897
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9670
 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):  7.15E-010 Pa (5.36E-012 mm Hg)
  Log Koa (Koawin est  ): 11.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E+003 
       Octanol/air (Koa) model:  0.143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3827 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 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    :  2294
      Log Koc:  3.361 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.221E+011  hours   (9.252E+009 days)
    Half-Life from Model Lake : 2.422E+012  hours   (1.009E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0126          1.31         1000       
   Water     50.4            1.44e+003    1000       
   Soil      49.5            2.88e+003    1000       
   Sediment  0.098           1.3e+004     0          
     Persistence Time: 1.07e+003 hr

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