ChemSpider 2D Image | (9xi,14xi)-3,17-Dioxoandrost-4-en-19-al | C19H24O3

(9ξ,14ξ)-3,17-Dioxoandrost-4-en-19-al

  • Molecular FormulaC19H24O3
  • Average mass300.392 Da
  • Monoisotopic mass300.172546 Da
  • ChemSpider ID17465008

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(9ξ,14ξ)-3,17-Dioxoandrost-4-en-19-al [German] [ACD/IUPAC Name]
(9ξ,14ξ)-3,17-Dioxoandrost-4-en-19-al [ACD/IUPAC Name]
(9ξ,14ξ)-3,17-Dioxoandrost-4-én-19-al [French] [ACD/IUPAC Name]
Androst-4-en-19-al, 3,17-dioxo-, (9ξ,14ξ)- [ACD/Index Name]
(2S,10R,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-2-carbaldehyde
(2S,10R,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-2-carbaldehyde
(8R,10S,13S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
19-Oxoandrost-4-ene-3,17-dione
19-Oxoandrostenedione

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 471.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 203.7±23.9 °C
    Index of Refraction: 1.562
    Molar Refractivity: 82.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.27
    ACD/KOC (pH 5.5): 289.27
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.27
    ACD/KOC (pH 7.4): 289.27
    Polar Surface Area: 51 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 47.1±5.0 dyne/cm
    Molar Volume: 253.0±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  1008
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1348.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.549E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -8.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5350
   Biowin2 (Non-Linear Model)     :   0.8279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0884  (months      )
   Biowin4 (Primary Survey Model) :   3.2597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8023
   Biowin6 (MITI Non-Linear Model):   0.6488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4884
 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):  0.000456 Pa (3.42E-006 mm Hg)
  Log Koa (Koawin est  ): 10.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00658 
       Octanol/air (Koa) model:  0.00437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.8248 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 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): 0.268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  328.3
      Log Koc:  2.516 

 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 = 0.277 (BCF = 1.891)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.964E+007  hours   (1.652E+006 days)
    Half-Life from Model Lake : 4.324E+008  hours   (1.802E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00033         1.61         1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement