ChemSpider 2D Image | Metribolone | C19H24O2

Metribolone

  • Molecular FormulaC19H24O2
  • Average mass284.393 Da
  • Monoisotopic mass284.177643 Da
  • ChemSpider ID229099
  • defined stereocentres - 4 of 4 defined stereocentres


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(17b)-17-Hydroxy-17-methylestra-4,9,11-trien-3-one
(17β)-17-Hydroxy-17-methylestra-4,9,11-trien-3-on [German] [ACD/IUPAC Name]
(17β)-17-Hydroxy-17-methylestra-4,9,11-trien-3-one [ACD/IUPAC Name]
(17β)-17-Hydroxy-17-méthylestra-4,9,11-trién-3-one [French] [ACD/IUPAC Name]
(17β)-17-hydroxy-17-methyl-estra-4,9,11-triene-3-one
17a-Methyl-17b-hydroxyestra-4,9(10),11-trien-3-one
17a-Methyl-17b-hydroxyestra-4,9,11-trien-3-one
17a-Methyl-3-oxo-4,9,11-estratrien-17b-ol
17a-Methyl-4,9,11-estratrien-17b-ol-3-one
17a-Methyltrienolone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R 1881 [DBID]
RU 1881 [DBID]
C14257 [DBID]
NSC 92858 [DBID]
NSC92858 [DBID]
PH7 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A synthetic non-aromatisable androgen and anabolic steroid. It binds strongly to the androgen receptor and has therefore also been used as an affinity label for this receptor in the prostate and in pr ostatic tumors. ChEBI CHEBI:379896

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

Density: 1.2±0.1 g/cm3
Boiling Point: 485.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.6±6.0 kJ/mol
Flash Point: 206.3±21.3 °C
Index of Refraction: 1.597
Molar Refractivity: 82.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.56
ACD/KOC (pH 5.5): 854.92
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.56
ACD/KOC (pH 7.4): 854.92
Polar Surface Area: 37 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 242.1±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-008  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  110.5
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.129 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 :   2.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.215E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -6.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2511
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1240  (months      )
   Biowin4 (Primary Survey Model) :   3.1083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2817
   Biowin6 (MITI Non-Linear Model):   0.0590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2452
 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):  4.13E-005 Pa (3.1E-007 mm Hg)
  Log Koa (Koawin est  ): 10.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  0.003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.724 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.3124 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.307 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.360001 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.670 Min
   Fraction sorbed to airborne particulates (phi): 0.788 (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 = 1.686 (BCF = 48.52)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.918E+005  hours   (1.633E+004 days)
    Half-Life from Model Lake : 4.274E+006  hours   (1.781E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.01            0.405        1000       
   Water     14.7            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.466           1.3e+004     0          
     Persistence Time: 1.68e+003 hr




                    

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