ChemSpider 2D Image | Methylestrenolone | C19H28O2

Methylestrenolone

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID4447645

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(17b)-17-Hydroxy-17-methylestr-4-en-3-one
(17β)-17-Hydroxy-17-methylestr-4-en-3-on [German] [ACD/IUPAC Name]
(17β)-17-Hydroxy-17-methylestr-4-en-3-one [ACD/IUPAC Name]
(17β)-17-Hydroxy-17-méthylestr-4-én-3-one [French] [ACD/IUPAC Name]
17a-Methyl-17b-hydroxy-19-nor-4-androsten-3-one
17a-Methyl-17b-hydroxy-4-estren-3-one
17a-Methyl-19-nortestosterone
17a-Methylestrenolone
17b-Hydroxy-17a-methylestr-4-en-3-one
17b-Hydroxy-17a-methyloestr-4-en-3-one
More...

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

687 [DBID]
AI3-52808 [DBID]
BRN 2622263 [DBID]
C14491 [DBID]
NSC 10039 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 434.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±6.0 kJ/mol
    Flash Point: 185.4±21.3 °C
    Index of Refraction: 1.560
    Molar Refractivity: 83.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 139.29
    ACD/KOC (pH 5.5): 1191.84
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 139.29
    ACD/KOC (pH 7.4): 1191.84
    Polar Surface Area: 37 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 44.5±5.0 dyne/cm
    Molar Volume: 257.0±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) =  3.27
    Log Kow (Exper. database match) =  2.99
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-008  (Modified Grain method)
    Subcooled liquid VP: 5.22E-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):  129.7
       log Kow used: 2.99 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (exp database)
  Log Kaw used:  -6.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2492
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1150  (months      )
   Biowin4 (Primary Survey Model) :   3.1025  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3216
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2592
 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):  6.96E-005 Pa (5.22E-007 mm Hg)
  Log Koa (Koawin est  ): 9.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0431 
       Octanol/air (Koa) model:  0.00166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.609 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.9280 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.212 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1356
      Log Koc:  3.132 

 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 = 1.602 (BCF = 40.02)
       log Kow used: 2.99 (expkow database)

 Volatilization from Water:
    Henry LC:  3.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.817E+005  hours   (1.174E+004 days)
    Half-Life from Model Lake : 3.073E+006  hours   (1.28E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.0232          1.47         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.332           1.3e+004     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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