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ChemSpider 2D Image | 17beta-Hydroxy-2alpha-methyl-5alpha-Androstan-3-one heptanoate | C27H44O3

17β-Hydroxy-2α-methyl-5α-Androstan-3-one heptanoate

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329010 Da
  • ChemSpider ID20100825
  • defined stereocentres - 8 of 8 defined stereocentres


More details:





Date of deprecation: 12:56, Oct 22, 2013
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(2α,5α,17β)-2-Methyl-3-oxoandrostan-17-yl heptanoate [ACD/IUPAC Name]
(2α,5α,17β)-2-Methyl-3-oxoandrostan-17-yl-heptanoat [German] [ACD/IUPAC Name]
17β-Hydroxy-2α-methyl-5α-Androstan-3-one heptanoate
5α-Androstan-3-one, 17β-hydroxy-2α-methyl-, heptanoate
Androstan-3-one, 2-methyl-17-((1-oxoheptyl)oxy)-, (2α,5α,17β)-
Heptanoate de (2α,5α,17β)-2-méthyl-3-oxoandrostan-17-yle [French] [ACD/IUPAC Name]
Heptanoic acid, (2α,5α,17β)-2-methyl-3-oxoandrostan-17-yl ester [ACD/Index Name]
(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl heptanoate
13425-31-5 [RN]
DROSTANOLONE ENANTHATE
More...

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

Density: 1.0±0.0 g/cm3
Boiling Point: 497.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 76.5±0.0 kJ/mol
Flash Point: 209.4±0.0 °C
Index of Refraction: 1.515
Molar Refractivity: 120.8±0.0 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 7.80
ACD/BCF (pH 5.5): 495241.00
ACD/KOC (pH 5.5): 414878.91
ACD/LogD (pH 7.4): 7.80
ACD/BCF (pH 7.4): 495241.00
ACD/KOC (pH 7.4): 414878.91
Polar Surface Area: 43 Å2
Polarizability: 47.9±0.0 10-24cm3
Surface Tension: 39.8±0.0 dyne/cm
Molar Volume: 400.0±0.0 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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-009  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  0.002832
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-006  atm-m3/mole
   Group Method:   3.97E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.331E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -4.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4708
   Biowin2 (Non-Linear Model)     :   0.2924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5505
   Biowin6 (MITI Non-Linear Model):   0.1106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2819
 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):  3.28E-005 Pa (2.46E-007 mm Hg)
  Log Koa (Koawin est  ): 10.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0915 
       Octanol/air (Koa) model:  0.023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  0.648 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3516 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.633E+005
      Log Koc:  5.666 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     162.025  days   
  Kb Half-Life at pH 7:       4.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.647 (BCF = 4.438e+004)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.011E+004  hours   (1254 days)
    Half-Life from Model Lake : 3.286E+005  hours   (1.369E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0616          5.66         1000       
   Water     2.09            900          1000       
   Soil      32.2            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 3.21e+003 hr




                    

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