ChemSpider 2D Image | (5alpha,17beta)-3-Oxoandrost-1-en-17-yl acetate | C21H30O3

(5α,17β)-3-Oxoandrost-1-en-17-yl acetate

  • Molecular FormulaC21H30O3
  • Average mass330.461 Da
  • Monoisotopic mass330.219482 Da
  • ChemSpider ID2299090
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(5α,17β)-3-Oxoandrost-1-en-17-yl acetate [ACD/IUPAC Name]
(5α,17β)-3-Oxoandrost-1-en-17-yl-acetat [German] [ACD/IUPAC Name]
200-595-9 [EINECS]
Acétate de (5α,17β)-3-oxoandrost-1-én-17-yle [French] [ACD/IUPAC Name]
Androst-1-en-3-one, 17-(acetyloxy)-, (5α,17β)- [ACD/Index Name]
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
17β-Acetoxy-5α-androst-1-en-3-one
17β-ACETYLOXY-5α-ANDROSTENONE
17-β-hydroxy-5α-androst-1-en-3-one acetate
64-82-4 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 430.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 186.2±28.8 °C
Index of Refraction: 1.541
Molar Refractivity: 92.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 615.43
ACD/KOC (pH 5.5): 3452.20
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 615.43
ACD/KOC (pH 7.4): 3452.20
Polar Surface Area: 43 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 295.8±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-007  (Modified Grain method)
    Subcooled liquid VP: 9.65E-006 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):  2.342
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6418 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 :   1.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -5.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4034
   Biowin2 (Non-Linear Model)     :   0.1818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1624  (months      )
   Biowin4 (Primary Survey Model) :   3.2708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5396
   Biowin6 (MITI Non-Linear Model):   0.1402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0810
 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):  0.00129 Pa (9.65E-006 mm Hg)
  Log Koa (Koawin est  ): 9.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00233 
       Octanol/air (Koa) model:  0.000425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0777 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.0329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.4419 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.117 (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 = 2.492 (BCF = 310.2)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5460  hours   (227.5 days)
    Half-Life from Model Lake : 5.972E+004  hours   (2488 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0743          3.02         1000       
   Water     12.7            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  5.34            1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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