ChemSpider 2D Image | 2beta-Hydroxy-19-oxo-4-androstene-3,17-dione | C19H24O4

2β-Hydroxy-19-oxo-4-androstene-3,17-dione

  • Molecular FormulaC19H24O4
  • Average mass316.392 Da
  • Monoisotopic mass316.167450 Da
  • ChemSpider ID164343
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2β)-2-Hydroxy-3,17-dioxoandrost-4-en-19-al [ACD/IUPAC Name]
(2β)-2-Hydroxy-3,17-dioxoandrost-4-en-19-al [German] [ACD/IUPAC Name]
(2β)-2-Hydroxy-3,17-dioxoandrost-4-én-19-al [French] [ACD/IUPAC Name]
2β-Hydroxy-19-oxo-4-androstene-3,17-dione
2β-Hydroxy-19-oxoandrost-4-ene-3,17-dione
Androst-4-en-19-al, 2-hydroxy-3,17-dioxo-, (2β)- [ACD/Index Name]
2-BHOAD
2-SS-HYDROXY-19-OXO-4-ANDROSTENE-3,17-DIONE
2-β-hydroxy-19-oxo-4-androstene-3,17-dione
54592-52-8 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 516.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.8±6.0 kJ/mol
Flash Point: 280.4±26.6 °C
Index of Refraction: 1.581
Molar Refractivity: 83.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.87
ACD/KOC (pH 5.5): 108.06
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.87
ACD/KOC (pH 7.4): 108.06
Polar Surface Area: 71 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 250.9±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-011  (Modified Grain method)
    Subcooled liquid VP: 5.24E-009 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):  8905
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1823.8 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 :   3.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.544E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -9.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6861
   Biowin2 (Non-Linear Model)     :   0.9214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2131  (months      )
   Biowin4 (Primary Survey Model) :   3.3660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9086
   Biowin6 (MITI Non-Linear Model):   0.6878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1962
 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):  6.99E-007 Pa (5.24E-009 mm Hg)
  Log Koa (Koawin est  ): 10.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29 
       Octanol/air (Koa) model:  0.00671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.349 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.3670 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.42
      Log Koc:  1.215 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.61E+008  hours   (1.088E+007 days)
    Half-Life from Model Lake : 2.847E+009  hours   (1.186E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00867         1.56         1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.16e+003 hr




                    

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