ChemSpider 2D Image | 1,4-Androstadiene-3,11,17-trione | C19H22O3

1,4-Androstadiene-3,11,17-trione

  • Molecular FormulaC19H22O3
  • Average mass298.376 Da
  • Monoisotopic mass298.156891 Da
  • ChemSpider ID99890
  • defined stereocentres - 5 of 5 defined stereocentres


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

1,4-Androstadiene-3,11,17-trione
231-799-6 [EINECS]
Androsta-1,4-dien-3,11,17-trion [German] [ACD/IUPAC Name]
Androsta-1,4-diene-3,11,17-trione [ACD/Index Name] [ACD/IUPAC Name]
Androsta-1,4-diène-3,11,17-trione [French] [ACD/IUPAC Name]
(8s,9s,10r,13s,14s)-10,13-dimethyl-6,7,8,9,10,12,13,14,15,16-decahydro-3h-cyclopenta[a]phenanthrene-3,11,17-trione
(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11,17-trione
(8S,9S,10R,13S,14S)-10,13-Dimethyl-7,8,10,12,13,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-3,11,17(6H,9H)-trione
1,4-Androstadien-3,11,17-trione
1-Dehydroandrenosterone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 82849 [DBID]
NSC82849 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 481.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 208.8±23.9 °C
Index of Refraction: 1.578
Molar Refractivity: 81.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.22
ACD/KOC (pH 5.5): 266.91
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.22
ACD/KOC (pH 7.4): 266.91
Polar Surface Area: 51 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 246.1±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-007  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  1191
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1045.5 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 :   6.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.000E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -9.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2581
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0481  (months      )
   Biowin4 (Primary Survey Model) :   3.0437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4683
   Biowin6 (MITI Non-Linear Model):   0.1334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8695
 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):  0.000871 Pa (6.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00345 
       Octanol/air (Koa) model:  0.0145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.536 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.0791 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.781 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4330
      Log Koc:  3.637 

 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 = 0.222 (BCF = 1.668)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+008  hours   (6.395E+006 days)
    Half-Life from Model Lake : 1.674E+009  hours   (6.976E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       7.75e-005       3.04         1000       
   Water     40.4            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.35e+003 hr




                    

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