ChemSpider 2D Image | Ethinylestradiol sulfonate | C23H30O4S

Ethinylestradiol sulfonate

  • Molecular FormulaC23H30O4S
  • Average mass402.547 Da
  • Monoisotopic mass402.186493 Da
  • ChemSpider ID61851

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17α)-17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-in-3-yl-2-propansulfonat [German] [ACD/IUPAC Name]
(17α)-17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl 2-propanesulfonate [ACD/IUPAC Name]
28913-23-7 [RN]
2-Propanesulfonate de (17α)-17-hydroxy-19-norprégna-1,3,5(10)-trién-20-yn-3-yle [French] [ACD/IUPAC Name]
2-Propanesulfonic acid, (17β)-17-ethynyl-17-hydroxyestra-1,3,5(10)-trien-3-yl ester [ACD/Index Name]
ETHINYL ESTRADIOL 3-ISOPROPYLSULFONATE
Ethinyl estradiol isopropylsulfonate
Ethinylestradiol sulfonate [Wiki]
Turisteron [Trade name]
UNII:XF48685MYR
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 541.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 281.2±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1567.47
ACD/KOC (pH 5.5): 6740.95
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1567.47
ACD/KOC (pH 7.4): 6740.94
Polar Surface Area: 72 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 321.5±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-012  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  0.2085
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042041 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.462E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -8.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2974
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7356  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3169
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2476
 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):  2.77E-008 Pa (2.08E-010 mm Hg)
  Log Koa (Koawin est  ): 13.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  11.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.8250 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  1.498E+005
      Log Koc:  5.175 

 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 = 3.043 (BCF = 1103)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.158E+007  hours   (1.316E+006 days)
    Half-Life from Model Lake : 3.445E+008  hours   (1.435E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0191          2.8          1000       
   Water     4.5             4.32e+003    1000       
   Soil      79.5            8.64e+003    1000       
   Sediment  15.9            3.89e+004    0          
     Persistence Time: 5.84e+003 hr

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