ChemSpider 2D Image | Vinyltestosterone | C21H30O2

Vinyltestosterone

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID192964
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

17-Hydroxypregna-4,20-dien-3-on [German] [ACD/IUPAC Name]
17-Hydroxypregna-4,20-dien-3-one [ACD/IUPAC Name]
17-Hydroxyprégna-4,20-dién-3-one [French] [ACD/IUPAC Name]
17α-Vinylandrost-4-en-17β-ol-3-one
17α-Vinyltestosterone
Pregna-4,20-dien-3-one, 17-hydroxy- [ACD/Index Name]
Vinyltestosterone [Wiki]
1235-98-9 [RN]
Pregna-4,20-dien-3-one, 17-hydroxy-, (17α)-

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

NSC15466 [DBID]
NSC8105 [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: 1.561
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 361.69
ACD/KOC (pH 5.5): 2359.72
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 361.69
ACD/KOC (pH 7.4): 2359.72
Polar Surface Area: 37 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 284.5±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-009  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  10.77
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0129 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 :   4.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.885E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -6.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0529
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8454  (months      )
   Biowin4 (Primary Survey Model) :   2.9115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3179
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8535
 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):  2.33E-005 Pa (1.75E-007 mm Hg)
  Log Koa (Koawin est  ): 10.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.0156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.823 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.555 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.9434 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4166
      Log Koc:  3.620 

 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 = 2.440 (BCF = 275.2)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.242E+005  hours   (9344 days)
    Half-Life from Model Lake : 2.446E+006  hours   (1.019E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0346          1.82         1000       
   Water     11.7            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 1.95e+003 hr




                    

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