ChemSpider 2D Image | stanolone benzoate | C26H34O3

stanolone benzoate

  • Molecular FormulaC26H34O3
  • Average mass394.546 Da
  • Monoisotopic mass394.250793 Da
  • ChemSpider ID13379
  • 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 benzoate [ACD/IUPAC Name]
(5α,17β)-3-Oxoandrostan-17-yl-benzoat [German] [ACD/IUPAC Name]
1057-07-4 [RN]
213-891-8 [EINECS]
5α-Androstan-3-one, 17β-hydroxy-, benzoate
5α-Androstan-3-one, 17β-hydroxy-, benzoate (8CI)
5α-Dihydrotestosterone benzoate
Androstan-3-one, 17- (benzoyloxy)-, (5α,17β)-
Androstan-3-one, 17-(benzoyloxy)-, (5α,17β)-
Androstan-3-one, 17-(benzoyloxy)-, (5α,17β)- [ACD/Index Name]
More...

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

T74307G2D9 [DBID]
BRN 3122672 [DBID]
C14259 [DBID]
NSC 69549 [DBID]
NSC69549 [DBID]
UNII:T74307G2D9 [DBID]
UNII-T74307G2D9 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 505.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 216.7±28.2 °C
Index of Refraction: 1.569
Molar Refractivity: 113.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10666.04
ACD/KOC (pH 5.5): 26597.07
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10666.04
ACD/KOC (pH 7.4): 26597.07
Polar Surface Area: 43 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 345.1±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-009  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  0.06312
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-008  atm-m3/mole
   Group Method:   4.99E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.303E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -5.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5009
   Biowin2 (Non-Linear Model)     :   0.3510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0427  (months      )
   Biowin4 (Primary Survey Model) :   3.1832  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4167
   Biowin6 (MITI Non-Linear Model):   0.0650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3534
 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):  2.29E-005 Pa (1.72E-007 mm Hg)
  Log Koa (Koawin est  ): 11.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.0248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.825 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.665 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7592 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.923E+005
      Log Koc:  5.466 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.983E-002  L/mol-sec
  Kb Half-Life at pH 8:     268.895  days   
  Kb Half-Life at pH 7:       7.362  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.555 (BCF = 3592)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.331E+006  hours   (9.711E+004 days)
    Half-Life from Model Lake : 2.543E+007  hours   (1.059E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.0103          6.46         1000       
   Water     4.07            1.44e+003    1000       
   Soil      59              2.88e+003    1000       
   Sediment  36.9            1.3e+004     0          
     Persistence Time: 4.14e+003 hr




                    

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