ChemSpider 2D Image | ethynerone | C20H23ClO2

ethynerone

  • Molecular FormulaC20H23ClO2
  • Average mass330.848 Da
  • Monoisotopic mass330.138672 Da
  • ChemSpider ID8512249
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(17α)-21-Chlor-17-hydroxy-19-norpregna-4,9-dien-20-in-3-on [German] [ACD/IUPAC Name]
(17α)-21-Chloro-17-hydroxy-19-norpregna-4,9-dien-20-yn-3-one [ACD/IUPAC Name]
(17α)-21-Chloro-17-hydroxy-19-norprégna-4,9-dién-20-yn-3-one [French] [ACD/IUPAC Name]
19-Norpregna-4,9-dien-20-yn-3-one, 21-chloro-17-hydroxy-, (17α)-
21-Chloro-17-hydroxy-19-nor-17a-pregna-4,9-dien-20-yn-3-on
21-Chloro-17-hydroxy-19-nor-17α-pregna-4,9-dien-20-yn-3-one
Estra-4,9-dien-3-one, 17-(2-chloroethynyl)-17-hydroxy-, (17β)- [ACD/Index Name]
ethynerone
(8S,13S,14S,17S)-17-(2-chloroethynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
D04093
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 505.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.3±6.0 kJ/mol
Flash Point: 259.7±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 90.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1516.35
ACD/KOC (pH 5.5): 6582.87
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1516.32
ACD/KOC (pH 7.4): 6582.70
Polar Surface Area: 37 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 259.6±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-010  (Modified Grain method)
    Subcooled liquid VP: 2.71E-008 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):  36.46
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.001 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.084E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -7.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1176
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8481  (months      )
   Biowin4 (Primary Survey Model) :   2.9407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1712
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2732
 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):  3.61E-006 Pa (2.71E-008 mm Hg)
  Log Koa (Koawin est  ): 11.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  0.0247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.0490 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.401 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1445.901123 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.141 Min
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4970
      Log Koc:  3.696 

 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 = 1.874 (BCF = 74.88)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.998E+006  hours   (8.325E+004 days)
    Half-Life from Model Lake :  2.18E+007  hours   (9.082E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.000567        0.0186       1000       
   Water     14.9            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.858           1.3e+004     0          
     Persistence Time: 1.57e+003 hr




                    

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