ChemSpider 2D Image | 17-Hydroxyandrosta-4,6,8(14)-trien-3-one | C19H24O2

17-Hydroxyandrosta-4,6,8(14)-trien-3-one

  • Molecular FormulaC19H24O2
  • Average mass284.393 Da
  • Monoisotopic mass284.177643 Da
  • ChemSpider ID134556
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

17-Hydroxyandrosta-4,6,8(14)-trien-3-on [German] [ACD/IUPAC Name]
17-Hydroxyandrosta-4,6,8(14)-trien-3-one [ACD/IUPAC Name]
17-Hydroxyandrosta-4,6,8(14)-trién-3-one [French] [ACD/IUPAC Name]
Androsta-4,6,8(14)-trien-3-one, 17-hydroxy- [ACD/Index Name]
17-Hydroxy-4,6,8(14)-androstatriene-3-one
23971-01-9 [RN]
6,8(14)-Bisdehydrotestosterone
Androsta-4,6,8(14)-trien-3-one, 17-hydroxy-, (17β)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 486.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.6±6.0 kJ/mol
Flash Point: 206.4±21.3 °C
Index of Refraction: 1.597
Molar Refractivity: 82.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.21
ACD/KOC (pH 5.5): 1605.58
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.21
ACD/KOC (pH 7.4): 1605.58
Polar Surface Area: 37 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 242.1±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-008  (Modified Grain method)
    Subcooled liquid VP: 2.15E-007 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):  110.5
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.129 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 :   2.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.387E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -6.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4098
   Biowin2 (Non-Linear Model)     :   0.0216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4428
   Biowin6 (MITI Non-Linear Model):   0.1462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1124
 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):  2.87E-005 Pa (2.15E-007 mm Hg)
  Log Koa (Koawin est  ): 10.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.791 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.2703 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.063 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   Fraction sorbed to airborne particulates (phi): 0.842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1401
      Log Koc:  3.147 

 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 = 1.686 (BCF = 48.52)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.918E+005  hours   (1.633E+004 days)
    Half-Life from Model Lake : 4.274E+006  hours   (1.781E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0158          0.409        1000       
   Water     18.1            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.516           8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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