ChemSpider 2D Image | 17beta-Carbomethoxyandrost-5-en-3beta-ol | C21H32O3

17β-Carbomethoxyandrost-5-en-3β-ol

  • Molecular FormulaC21H32O3
  • Average mass332.477 Da
  • Monoisotopic mass332.235138 Da
  • ChemSpider ID220680

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,17β)-3-Hydroxyandrost-5-ène-17-carboxylate de méthyle [French] [ACD/IUPAC Name]
17β-Carbomethoxyandrost-5-en-3β-ol
3β-Hydroxyandrost-5-ene-17β-carboxylic acid methyl ester
androst-5-ene-17-carboxylic acid, 3-hydroxy-, methyl ester, (3β,17β)- [ACD/Index Name]
Androst-5-ene-17-carboxylic acid, 3-hydroxy-, methyl ester, (3β,17β)-
Methyl 3β-hydroxy-5-androstene-17β-carboxylate
Methyl-(3β,17β)-3-hydroxyandrost-5-en-17-carboxylat [German] [ACD/IUPAC Name]
(3S,8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid methyl ester
(3S,8S,9S,10R,13S,14S,17S)-3-HYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-17-CARBOXYLICACIDMETHYLESTER
(3S,8S,9S,10R,13S,14S,17S)-methyl 3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

07.03.7254 [DBID]
C15405 [DBID]
NSC72824 [DBID]
ZINC03881339 [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: 438.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±6.0 kJ/mol
    Flash Point: 171.1±21.5 °C
    Index of Refraction: 1.548
    Molar Refractivity: 94.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1455.17
    ACD/KOC (pH 5.5): 6391.65
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1455.17
    ACD/KOC (pH 7.4): 6391.65
    Polar Surface Area: 47 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 43.9±5.0 dyne/cm
    Molar Volume: 296.1±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  3.685
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.879 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.581E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -5.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5543
   Biowin2 (Non-Linear Model)     :   0.5096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3404  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5906
   Biowin6 (MITI Non-Linear Model):   0.1835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6029
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 10.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  0.0046 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.7362 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 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): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7172
      Log Koc:  3.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.368E-002  L/mol-sec
  Kb Half-Life at pH 8:     149.445  days   
  Kb Half-Life at pH 7:       4.092  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.763 (BCF = 579.4)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.585E+004  hours   (1077 days)
    Half-Life from Model Lake : 2.822E+005  hours   (1.176E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0494          1.37         1000       
   Water     14.8            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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