ChemSpider 2D Image | 9-DEHYDROANDROSTENEDIONE | C19H24O2

9-DEHYDROANDROSTENEDIONE

  • Molecular FormulaC19H24O2
  • Average mass284.393 Da
  • Monoisotopic mass284.177643 Da
  • ChemSpider ID209316

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1035-69-4 [RN]
4,9(11)-Androstadien-3,17-dione
9-DEHYDROANDROSTENEDIONE
Androsta-4,9(11)-dien-3,17-dion [German] [ACD/IUPAC Name]
Androsta-4,9(11)-diene-3,17-dione [ACD/Index Name] [ACD/IUPAC Name]
Androsta-4,9(11)-diène-3,17-dione [French] [ACD/IUPAC Name]
L E5 B666 FV OV BU MUTJ A1 E1 &&Androsta Form [WLN]
(8S,10S,13S,14S)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
(8S,10S,13S,14S)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-quinone
(8S,10S,13S,14S)-10,13-Dimethyl-7,8,10,12,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9329RS039I [DBID]
C15194 [DBID]
NSC44826 [DBID]
UNII:9329RS039I [DBID]
UNII-9329RS039I [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 448.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 167.2±25.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 81.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 69.62
    ACD/KOC (pH 5.5): 725.49
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 69.62
    ACD/KOC (pH 7.4): 725.49
    Polar Surface Area: 34 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 44.0±5.0 dyne/cm
    Molar Volume: 248.5±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-006  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  78.92
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.367 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 :   3.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.250E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -5.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2579
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1015  (months      )
   Biowin4 (Primary Survey Model) :   3.0861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4129
   Biowin6 (MITI Non-Linear Model):   0.1510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6835
 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):  0.00441 Pa (3.31E-005 mm Hg)
  Log Koa (Koawin est  ): 8.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00068 
       Octanol/air (Koa) model:  7.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  0.00584 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.0339 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2619
      Log Koc:  3.418 

 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 = 1.358 (BCF = 22.79)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.585E+004  hours   (1077 days)
    Half-Life from Model Lake : 2.821E+005  hours   (1.176E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.69  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.0284          0.948        1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.218           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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