ChemSpider 2D Image | STANOLONE ENANTHATE | C26H42O3

STANOLONE ENANTHATE

  • Molecular FormulaC26H42O3
  • Average mass402.610 Da
  • Monoisotopic mass402.313385 Da
  • ChemSpider ID140831
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(5α,17β)-3-Oxoandrostan-17-yl heptanoate [ACD/IUPAC Name]
(5α,17β)-3-Oxoandrostan-17-yl-heptanoat [German] [ACD/IUPAC Name]
33776-88-4 [RN]
5α,17β-Dihydrotestosterone heptanoate
Androstan-3-one, 17-((1-oxoheptyl)oxy)-, (5α,17β)-
Heptanoate de (5α,17β)-3-oxoandrostan-17-yle [French] [ACD/IUPAC Name]
Heptanoic acid, (5α,17β)-3-oxoandrostan-17-yl ester [ACD/Index Name]
STANOLONE ENANTHATE
(1S,2S,7S,10R,11S,14S,15S)-2,15-DIMETHYL-5-OXOTETRACYCLO[8.7.0.0ì,?.0––,–?]HEPTADECAN-14-YL HEPTANOATE
[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UAQ3N36A25 [DBID]
UNII:UAQ3N36A25 [DBID]
UNII-UAQ3N36A25 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 489.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 207.2±26.8 °C
Index of Refraction: 1.518
Molar Refractivity: 116.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67957.40
ACD/KOC (pH 5.5): 100114.25
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67957.40
ACD/KOC (pH 7.4): 100114.25
Polar Surface Area: 43 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 383.3±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-009  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  0.007869
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-006  atm-m3/mole
   Group Method:   1.81E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.992E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -4.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4774
   Biowin2 (Non-Linear Model)     :   0.3352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5991
   Biowin6 (MITI Non-Linear Model):   0.2087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3618
 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):  5.27E-005 Pa (3.95E-007 mm Hg)
  Log Koa (Koawin est  ): 10.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8931 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.802E+005
      Log Koc:  5.448 

 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 = 4.326 (BCF = 2.117e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.491E+004  hours   (2704 days)
    Half-Life from Model Lake : 7.083E+005  hours   (2.951E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.0564          5.85         1000       
   Water     2.44            900          1000       
   Soil      35.2            1.8e+003     1000       
   Sediment  62.3            8.1e+003     0          
     Persistence Time: 3.16e+003 hr




                    

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