ChemSpider 2D Image | 6-OXO-ETHINYLESTRADIOL | C20H22O3

6-OXO-ETHINYLESTRADIOL

  • Molecular FormulaC20H22O3
  • Average mass310.387 Da
  • Monoisotopic mass310.156891 Da
  • ChemSpider ID9384161

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17α)-3,17-Dihydroxy-19-norpregna-1,3,5(10)-trien-20-in-6-on [German] [ACD/IUPAC Name]
(17α)-3,17-Dihydroxy-19-norpregna-1,3,5(10)-trien-20-yn-6-one [ACD/IUPAC Name]
(17α)-3,17-Dihydroxy-19-norprégna-1,3,5(10)-trién-20-yn-6-one [French] [ACD/IUPAC Name]
38002-18-5 [RN]
6-OXO-ETHINYLESTRADIOL
Estra-1,3,5(10)-trien-6-one, 17-ethynyl-3,17-dihydroxy-, (17β)- [ACD/Index Name]
(8R,9S,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
1,3,5(10)-ESTRATRIEN-17α-ETHYNYL-3,17β-DIOL-6-ONE
3,17-Dihydroxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-6-one (6-Oxoethinylestradiol
3,17-Dihydroxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-6-one (6-Oxoethinylestradiol; 6-Ketoethinylestradiol)
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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: 487.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 262.9±25.2 °C
    Index of Refraction: 1.635
    Molar Refractivity: 86.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 156.57
    ACD/KOC (pH 5.5): 1295.90
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 154.80
    ACD/KOC (pH 7.4): 1281.23
    Polar Surface Area: 58 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 62.1±5.0 dyne/cm
    Molar Volume: 241.4±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-010  (Modified Grain method)
    Subcooled liquid VP: 9.24E-009 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):  579.2
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.340E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -12.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4092
   Biowin2 (Non-Linear Model)     :   0.0216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0480  (months      )
   Biowin4 (Primary Survey Model) :   3.0420  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2447
   Biowin6 (MITI Non-Linear Model):   0.0601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1119
 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):  1.23E-006 Pa (9.24E-009 mm Hg)
  Log Koa (Koawin est  ): 15.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44 
       Octanol/air (Koa) model:  350 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4298 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.650 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4455
      Log Koc:  3.649 

 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 = 0.584 (BCF = 3.835)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+011  hours   (4.355E+009 days)
    Half-Life from Model Lake :  1.14E+012  hours   (4.75E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       6.37e-006       5.3          1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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