ChemSpider 2D Image | 17a-Vinyl-19-nortestosterone | C20H28O2

17a-Vinyl-19-nortestosterone

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID59030
  • defined stereocentres - 6 of 6 defined stereocentres


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

(17a)-17-Hydroxy-19-norpregna-4,20-dien-3-one
(17α)-17-Hydroxy-19-norpregna-4,20-dien-3-on [German] [ACD/IUPAC Name]
(17α)-17-Hydroxy-19-norpregna-4,20-dien-3-one [ACD/IUPAC Name]
(17α)-17-Hydroxy-19-norprégna-4,20-dién-3-one [French] [ACD/IUPAC Name]
17a-Vinyl-19-nortestosterone
17-Hydroxy-13-methyl-17a-vinyl-1,2,3,6,7,8,9,10,11,12,13,14,16,17-tetradecahydro-15H-cyclopenta[a]phenanthren-3-one
17-Hydroxy-17a-vinyl-4-estren-3-one
6795-60-4 [RN]
Estr-4-en-3-one, 17-ethenyl-17-hydroxy-, (17β)- [ACD/Index Name]
17-Hydroxy-17-α-vinyl-4-estren-3-one
More...

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

SC 4641 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 444.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±6.0 kJ/mol
Flash Point: 189.2±21.3 °C
Index of Refraction: 1.566
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.30
ACD/KOC (pH 5.5): 1478.91
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.30
ACD/KOC (pH 7.4): 1478.91
Polar Surface Area: 37 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 268.5±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-008  (Modified Grain method)
    Subcooled liquid VP: 2.54E-007 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):  31.75
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.71 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.731E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -6.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2435
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0885  (months      )
   Biowin4 (Primary Survey Model) :   3.0852  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3040
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4002
 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):  3.39E-005 Pa (2.54E-007 mm Hg)
  Log Koa (Koawin est  ): 10.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0886 
       Octanol/air (Koa) model:  0.00718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.762 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  0.365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.7112 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.974 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2694
      Log Koc:  3.430 

 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 = 2.090 (BCF = 123.1)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.908E+005  hours   (1.212E+004 days)
    Half-Life from Model Lake : 3.172E+006  hours   (1.322E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.0242          1.27         1000       
   Water     12.4            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  1.45            1.3e+004     0          
     Persistence Time: 1.9e+003 hr




                    

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