ChemSpider 2D Image | 7-Keto-dehydroepiandrosterone | C19H26O3

7-Keto-dehydroepiandrosterone

  • Molecular FormulaC19H26O3
  • Average mass302.408 Da
  • Monoisotopic mass302.188202 Da
  • ChemSpider ID167751
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3β)-3-Hydroxyandrost-5-en-7,17-dion [German] [ACD/IUPAC Name]
(3β)-3-Hydroxyandrost-5-ene-7,17-dione [ACD/IUPAC Name]
(3β)-3-Hydroxyandrost-5-ène-7,17-dione [French] [ACD/IUPAC Name]
3-Hydroxy-10,13-dimethyl-1,3,4,8,9,10,11,12,13,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-7,17-dione
3β-Hydroxyandrost-5-ene-7,17-dione
566-19-8 [RN]
7-Keto-dehydroepiandrosterone
Androst-5-ene-7,17-dione, 3-hydroxy-, (3β)- [ACD/Index Name]
(1S,5S,11S,15S,2R,10R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-7-ene-9,14-dione
(3β)-3-hydroxy-androst-5-ene-7 17-dione
More...

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

2334LJD2E9 [DBID]
UNII:2334LJD2E9 [DBID]
UNII-2334LJD2E9 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 477.1±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: 256.5±25.2 °C
Index of Refraction: 1.569
Molar Refractivity: 83.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.95
ACD/KOC (pH 5.5): 307.19
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.95
ACD/KOC (pH 7.4): 307.19
Polar Surface Area: 54 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 253.9±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  875
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1284.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.184E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4081
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2216  (months      )
   Biowin4 (Primary Survey Model) :   3.1896  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5392
   Biowin6 (MITI Non-Linear Model):   0.1779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3984
 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-006 Pa (3.95E-008 mm Hg)
  Log Koa (Koawin est  ): 12.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  0.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.4836 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131
      Log Koc:  2.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.781 (BCF = 6.045)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.542E+008  hours   (3.142E+007 days)
    Half-Life from Model Lake : 8.228E+009  hours   (3.428E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.000281        1.71         1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.81e+003 hr




                    

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