ChemSpider 2D Image | (3beta,7beta)-7-Hydroxy-17-oxoandrost-5-en-3-yl acetate | C21H30O4

(3β,7β)-7-Hydroxy-17-oxoandrost-5-en-3-yl acetate

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID9477395

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,7β)-7-Hydroxy-17-oxoandrost-5-en-3-yl acetate [ACD/IUPAC Name]
(3β,7β)-7-Hydroxy-17-oxoandrost-5-en-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,7β)-7-hydroxy-17-oxoandrost-5-én-3-yle [French] [ACD/IUPAC Name]
Androst-5-en-17-one, 3-(acetyloxy)-7-hydroxy-, (3β,7β)- [ACD/Index Name]
(3S,7R,10R,13S)-7-HYDROXY-10,13-DIMETHYL-17-OXO-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL ACETATE
(3S,7R,8R,9S,10R,13S,14S)-7-Hydroxy-10,13-dimethyl-17-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
37976-96-8 [RN]
Androst-5-en-17-one, 3-(acetyloxy)-7-hydroxy-, (3β,7β)- (9CI)
MFCD29078524

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 476.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±6.0 kJ/mol
    Flash Point: 162.9±22.2 °C
    Index of Refraction: 1.556
    Molar Refractivity: 94.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 130.52
    ACD/KOC (pH 5.5): 1137.63
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.52
    ACD/KOC (pH 7.4): 1137.63
    Polar Surface Area: 64 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 47.0±5.0 dyne/cm
    Molar Volume: 293.0±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-008 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):  171
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  607.31 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -9.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5545
   Biowin2 (Non-Linear Model)     :   0.3513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6470
   Biowin6 (MITI Non-Linear Model):   0.2142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8747
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 11.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.6608 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  626.8
      Log Koc:  2.797 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.185 (BCF = 15.3)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.897E+007  hours   (2.874E+006 days)
    Half-Life from Model Lake : 7.525E+008  hours   (3.135E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.00787         1.3          1000       
   Water     17.4            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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