ChemSpider 2D Image | estradiol disulfate | C18H24O8S2

estradiol disulfate

  • Molecular FormulaC18H24O8S2
  • Average mass432.508 Da
  • Monoisotopic mass432.091248 Da
  • ChemSpider ID59803

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-Estra-1,3,5(10)-trien-3,17-diylbis(hydrogensulfat) [German] [ACD/IUPAC Name]
(17β)-Estra-1,3,5(10)-triene-3,17-diyl bis(hydrogen sulfate) [ACD/IUPAC Name]
3233-70-3 [RN]
Bis(hydrogénosulfate) de (17β)-estra-1,3,5(10)-triène-3,17-diyle [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,17-diol, bis(hydrogen sulfate), (17β)- [ACD/Index Name]
estradiol 3,17-disulfate
estradiol disulfate
[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]oxidanesulfonic acid
[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]oxidanesulfonic acid
[(8R,9S,13S,14S,17S)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 100.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): -3.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 277.8±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) =  -0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-017  (Modified Grain method)
    Subcooled liquid VP: 1.3E-014 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):  1.108e+004
       log Kow used: -0.89 (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 :   5.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (KowWin est)
  Log Kaw used:  -13.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4671
   Biowin2 (Non-Linear Model)     :   0.0241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8816  (months      )
   Biowin4 (Primary Survey Model) :   2.9332  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4114
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5489
 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):  1.73E-012 Pa (1.3E-014 mm Hg)
  Log Koa (Koawin est  ): 12.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+006 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1157 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 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    :  5.194E+005
      Log Koc:  5.716 

 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: -0.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.067E+012  hours   (8.614E+010 days)
    Half-Life from Model Lake : 2.255E+013  hours   (9.397E+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       0.14            3.13         1000       
   Water     54              1.44e+003    1000       
   Soil      45.8            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 811 hr

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