ChemSpider 2D Image | 4-Methoxyandrost-4-ene-3,17-dione | C20H28O3

4-Methoxyandrost-4-ene-3,17-dione

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID134259

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-Methoxyandrost-4-en-3,17-dion [German] [ACD/IUPAC Name]
4-Methoxyandrost-4-ene-3,17-dione [ACD/IUPAC Name]
4-Méthoxyandrost-4-ène-3,17-dione [French] [ACD/IUPAC Name]
Androst-4-ene-3,17-dione, 4-methoxy- [ACD/Index Name]
(8R,9S,10R,13S,14S)-4-Methoxy-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione
20986-46-3 [RN]
4-ANDROSTEN-4-OL-3,17-DIONE 4-METHYL ETHER
4-methoxyandrostenedione

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 203.7±28.8 °C
Index of Refraction: 1.545
Molar Refractivity: 87.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.81
ACD/KOC (pH 5.5): 1024.89
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.81
ACD/KOC (pH 7.4): 1024.89
Polar Surface Area: 43 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 278.1±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-007  (Modified Grain method)
    Subcooled liquid VP: 1.22E-005 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):  65.49
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  476.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.797E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -6.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1047
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0220  (months      )
   Biowin4 (Primary Survey Model) :   3.0301  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3393
   Biowin6 (MITI Non-Linear Model):   0.0636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9539
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 8.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  8.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.9895 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  464.8
      Log Koc:  2.667 

 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 = 1.262 (BCF = 18.3)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.304E+004  hours   (1793 days)
    Half-Life from Model Lake : 4.697E+005  hours   (1.957E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.0328          1.19         1000       
   Water     18.8            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.178           1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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