ChemSpider 2D Image | (9xi,14xi)-3-Methoxyandrosta-3,5-dien-17-one | C20H28O2

(9ξ,14ξ)-3-Methoxyandrosta-3,5-dien-17-one

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID17459994

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(9ξ,14ξ)-3-Methoxyandrosta-3,5-dien-17-on [German] [ACD/IUPAC Name]
(9ξ,14ξ)-3-Methoxyandrosta-3,5-dien-17-one [ACD/IUPAC Name]
(9ξ,14ξ)-3-Méthoxyandrosta-3,5-dién-17-one [French] [ACD/IUPAC Name]
Androsta-3,5-dien-17-one, 3-methoxy-, (9ξ,14ξ)- [ACD/Index Name]
(3bR,9aR,11aS)-7-methoxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one
(8R,10R,13S)-3-Methoxy-10,13-dimethyl-1,2,7,8,9,10,11,12,13,14,15,16-dodecahydro-cyclopenta[a]phenanthren-17-one
(8R,10R,13S)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
(8R,10R,13S)-3-methoxy-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17(2H)-one
57144-06-6 [RN]
MFCD06738080 [MDL number]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 446.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 187.9±22.3 °C
    Index of Refraction: 1.552
    Molar Refractivity: 87.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 364.39
    ACD/KOC (pH 5.5): 2372.32
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 364.39
    ACD/KOC (pH 7.4): 2372.32
    Polar Surface Area: 26 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 40.6±5.0 dyne/cm
    Molar Volume: 274.5±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-006  (Modified Grain method)
    Subcooled liquid VP: 6.39E-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):  10.39
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.815E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -3.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1039
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0798  (months      )
   Biowin4 (Primary Survey Model) :   3.0754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2618
   Biowin6 (MITI Non-Linear Model):   0.0377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5890
 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):  0.00852 Pa (6.39E-005 mm Hg)
  Log Koa (Koawin est  ): 6.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000352 
       Octanol/air (Koa) model:  1.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  0.000156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.0963 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.978 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.112503 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.644 Min
   Fraction sorbed to airborne particulates (phi): 0.02 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4871
      Log Koc:  3.688 

 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 = 2.068 (BCF = 116.9)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      86.34  hours   (3.597 days)
    Half-Life from Model Lake :       1087  hours   (45.3 days)

 Removal In Wastewater Treatment:
    Total removal:              15.77  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.00  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00433         0.131        1000       
   Water     13.6            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  1.47            1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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