ChemSpider 2D Image | ESTRADIOL 3-SULFATE | C18H24O5S

ESTRADIOL 3-SULFATE

  • Molecular FormulaC18H24O5S
  • Average mass352.445 Da
  • Monoisotopic mass352.134430 Da
  • ChemSpider ID59790

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate [ACD/IUPAC Name]
(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-ylhydrogensulfat [German] [ACD/IUPAC Name]
17β-estradiol 3-sulfate
481-96-9 [RN]
Estra-1,3,5(10)-triene-3,17-diol, 3-(hydrogen sulfate), (17β)- [ACD/Index Name]
ESTRADIOL 3-SULFATE
Hydrogénosulfate de (17β)-17-hydroxyestra-1,3,5(10)-trién-3-yle [French] [ACD/IUPAC Name]
(14β,17α)-17-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
1,3,5[10]-Estratriene-3, 17β-diol 3-sulfate-
More...

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

4NKQ3751P6 [DBID]
AIDS156709 [DBID]
AIDS-156709 [DBID]
C08357 [DBID]
CHEBI:4866 [DBID]
UNII:4NKQ3751P6 [DBID]
UNII-4NKQ3751P6 [DBID]
  • Miscellaneous

    • Chemical Class:

      A steroid sulfate obtained by the formal condensation of sulfuric acid with the 3-hydroxy group of 17beta-estradiol. ChEBI CHEBI:4866
      A steroid sulfate obtained by the formal consensation of sulfuric acid with the 3-hydroxy group of 17<stereo>beta</stereo>-estradiol. ChEBI CHEBI:4866
      A steroid sulfate obtained by the formal consensation of sulfuric acid with the 3-hydroxy group of 17beta-estradiol. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4866

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.606
Molar Refractivity: 89.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): -1.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 260.2±3.0 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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-013  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  341.4
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.564E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -11.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6639
   Biowin2 (Non-Linear Model)     :   0.1904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2185  (months      )
   Biowin4 (Primary Survey Model) :   3.1782  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0121
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4161
 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-009 Pa (3.63E-011 mm Hg)
  Log Koa (Koawin est  ): 12.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  620 
       Octanol/air (Koa) model:  0.887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3753 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.469 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    :  1.587E+004
      Log Koc:  4.201 

 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: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.637E+009  hours   (2.349E+008 days)
    Half-Life from Model Lake : 6.149E+010  hours   (2.562E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0423          2.94         1000       
   Water     37.4            1.44e+003    1000       
   Soil      62.5            2.88e+003    1000       
   Sediment  0.0939          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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