ChemSpider 2D Image | 17-Hydroxy-19-norpregna-4,9-dien-20-yne-3,11-dione | C20H22O3

17-Hydroxy-19-norpregna-4,9-dien-20-yne-3,11-dione

  • Molecular FormulaC20H22O3
  • Average mass310.387 Da
  • Monoisotopic mass310.156891 Da
  • ChemSpider ID233464

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

17-Hydroxy-19-norpregna-4,9-dien-20-in-3,11-dion [German] [ACD/IUPAC Name]
17-Hydroxy-19-norpregna-4,9-dien-20-yne-3,11-dione [ACD/IUPAC Name]
17-Hydroxy-19-norprégna-4,9-dién-20-yne-3,11-dione [French] [ACD/IUPAC Name]
Estra-4,9-diene-3,11-dione, 17-ethynyl-17-hydroxy- [ACD/Index Name]
11-Keto-δ-9-norethisterone
17-Ethynyl-17-hydroxyestra-4,9-diene-3,11-dione
19-Nor-17α-pregna-4,9-dien-20-yne-3,11-dione, 17-hydroxy-
19-Nor-17α-pregna-4,9-dien-20-yne-3,11-dione, 17-hydroxy- (8CI)
19-Norpregna-4,9-dien-20-yne-3,11-dione, 17-hydroxy-, (17α)-
19-Norpregna-4,9-dien-20-yne-3,11-dione, 17-hydroxy-, (17α)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 101989 [DBID]
NSC101989 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 506.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.4±6.0 kJ/mol
Flash Point: 274.1±26.6 °C
Index of Refraction: 1.606
Molar Refractivity: 85.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.40
ACD/KOC (pH 5.5): 268.86
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.40
ACD/KOC (pH 7.4): 268.86
Polar Surface Area: 54 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 246.8±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-010  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  708.6
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  180.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.602E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -11.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2456
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0440  (months      )
   Biowin4 (Primary Survey Model) :   3.0486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3290
   Biowin6 (MITI Non-Linear Model):   0.0741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5304
 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):  1.69E-006 Pa (1.27E-008 mm Hg)
  Log Koa (Koawin est  ): 13.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77 
       Octanol/air (Koa) model:  4.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.0287 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.449249 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.418 Min
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  251.8
      Log Koc:  2.401 

 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 = 0.822 (BCF = 6.635)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.742E+009  hours   (3.642E+008 days)
    Half-Life from Model Lake : 9.536E+010  hours   (3.973E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       7.37e-005       0.11         1000       
   Water     23.7            1.44e+003    1000       
   Soil      76.2            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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