ChemSpider 2D Image | Methyl (11beta,16alpha,17beta)-11-hydroxy-16,17-dimethyl-3-oxoandrosta-1,4-diene-17-carboxylate | C23H32O4

Methyl (11β,16α,17β)-11-hydroxy-16,17-dimethyl-3-oxoandrosta-1,4-diene-17-carboxylate

  • Molecular FormulaC23H32O4
  • Average mass372.498 Da
  • Monoisotopic mass372.230072 Da
  • ChemSpider ID10482044
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(11β,16α,17β)-11-Hydroxy-16,17-diméthyl-3-oxoandrosta-1,4-diène-17-carboxylate de méthyle [French] [ACD/IUPAC Name]
49697-38-3 [RN]
Androsta-1,4-diene-17-carboxylic acid, 11-hydroxy-16,17-dimethyl-3-oxo-, methyl ester, (11β,16α,17β)- [ACD/Index Name]
Methyl (11β,16α,17β)-11-hydroxy-16,17-dimethyl-3-oxoandrosta-1,4-diene-17-carboxylate [ACD/IUPAC Name]
Methyl-(11β,16α,17β)-11-hydroxy-16,17-dimethyl-3-oxoandrosta-1,4-dien-17-carboxylat [German] [ACD/IUPAC Name]
(8S,9S,10R,11S,13S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one

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

Org 6216 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 490.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 163.3±22.2 °C
Index of Refraction: 1.561
Molar Refractivity: 103.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 389.76
ACD/KOC (pH 5.5): 2489.42
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 389.76
ACD/KOC (pH 7.4): 2489.42
Polar Surface Area: 64 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 319.1±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 5.57E-009 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):  18.54
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.749E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -9.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3582
   Biowin2 (Non-Linear Model)     :   0.0626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0173  (months      )
   Biowin4 (Primary Survey Model) :   3.1862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5911
   Biowin6 (MITI Non-Linear Model):   0.0940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1551
 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):  7.43E-007 Pa (5.57E-009 mm Hg)
  Log Koa (Koawin est  ): 12.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04 
       Octanol/air (Koa) model:  2.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.2826 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.853 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1748
      Log Koc:  3.242 

 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 = 1.912 (BCF = 81.69)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.628E+008  hours   (6.784E+006 days)
    Half-Life from Model Lake : 1.776E+009  hours   (7.401E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0063          3.15         1000       
   Water     9.79            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.639           1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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