ChemSpider 2D Image | 5.alpha.,17.beta.-Dihydrotestosterone ethanoate | C21H32O3

5α,17β-Dihydrotestosterone ethanoate

  • Molecular FormulaC21H32O3
  • Average mass332.477 Da
  • Monoisotopic mass332.235138 Da
  • ChemSpider ID9984405
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

5α,17β-Dihydrotestosterone ethanoate
(5α,17β)-3-Oxoandrostan-17-yl acetate [ACD/IUPAC Name]
(5α,17β)-3-Oxoandrostan-17-yl-acetat [German] [ACD/IUPAC Name]
1164-91-6 [RN]
5α-Androstan-3-one, 17β-hydroxy-, acetate
5α-Dihydrotestosterone acetate
Acétate de (5α,17β)-3-oxoandrostan-17-yle [French] [ACD/IUPAC Name]
Androstan-3-one, 17- (acetyloxy)-, (5α,17β)-
Androstan-3-one, 17-(acetyloxy)-, (5α,17β)- [ACD/Index Name]
Androstanolone acetate
More...

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

63Z2Y83W8N [DBID]
UNII:63Z2Y83W8N [DBID]
UNII-63Z2Y83W8N [DBID]
ZINC02557145 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 424.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 182.8±26.8 °C
Index of Refraction: 1.527
Molar Refractivity: 93.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1027.59
ACD/KOC (pH 5.5): 4982.67
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1027.59
ACD/KOC (pH 7.4): 4982.67
Polar Surface Area: 43 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 41.2±5.0 dyne/cm
Molar Volume: 302.5±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-005 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):  2.633
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-007  atm-m3/mole
   Group Method:   3.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -4.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4024
   Biowin2 (Non-Linear Model)     :   0.1776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1579  (months      )
   Biowin4 (Primary Survey Model) :   3.2679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5607
   Biowin6 (MITI Non-Linear Model):   0.1892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1740
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 8.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.00017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.0134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0239 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.253E+004
      Log Koc:  4.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.435 (BCF = 272.2)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.316E+005  hours   (1.381E+004 days)
    Half-Life from Model Lake : 3.617E+006  hours   (1.507E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.0148          6.75         1000       
   Water     8.81            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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