ChemSpider 2D Image | Methyl (5beta,13alpha)-14-hydroxy-1,7,17-trioxoandrost-8-en-19-oate | C20H24O6

Methyl (5β,13α)-14-hydroxy-1,7,17-trioxoandrost-8-en-19-oate

  • Molecular FormulaC20H24O6
  • Average mass360.401 Da
  • Monoisotopic mass360.157288 Da
  • ChemSpider ID111611

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5β,13α)-14-Hydroxy-1,7,17-trioxoandrost-8-én-19-oate de méthyle [French] [ACD/IUPAC Name]
Androst-8-en-19-oic acid, 14-hydroxy-1,7,17-trioxo-, methyl ester, (5β,13α)- [ACD/Index Name]
Androst-8-en-19-oic acid, 14-hydroxy-1,7,17-trioxo-, methyl ester, (5β,13α)-(±)-
Methyl (5β,13α)-14-hydroxy-1,7,17-trioxoandrost-8-en-19-oate [ACD/IUPAC Name]
Methyl-(5β,13α)-14-hydroxy-1,7,17-trioxoandrost-8-en-19-oat [German] [ACD/IUPAC Name]
(5S,10R,13R,14S)-Methyl 14-hydroxy-13-methyl-1,7,17-trioxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
130993-62-3 [RN]
methyl 14-hydroxy-1,7,17-trioxoandrost-8-ene-19-oate
Mhtaeo

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

Density: 1.3±0.1 g/cm3
Boiling Point: 560.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.9±6.0 kJ/mol
Flash Point: 199.8±23.6 °C
Index of Refraction: 1.583
Molar Refractivity: 89.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.58
ACD/KOC (pH 5.5): 134.07
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.58
ACD/KOC (pH 7.4): 134.07
Polar Surface Area: 98 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 268.4±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-012  (Modified Grain method)
    Subcooled liquid VP: 4.51E-010 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):  2.707e+004
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.372E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2188
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8391  (months      )
   Biowin4 (Primary Survey Model) :   3.0297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7108
   Biowin6 (MITI Non-Linear Model):   0.5165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2502
 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):  6.01E-008 Pa (4.51E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.9 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.8382 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.49
      Log Koc:  1.803 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.377E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.595E+004  years  
  Kb Half-Life at pH 7: 1.595E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.186E+013  hours   (4.941E+011 days)
    Half-Life from Model Lake : 1.294E+014  hours   (5.391E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.91e-006       1.51         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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