ChemSpider 2D Image | 4,17beta-Dihydroxy-4-androstene-3-one | C19H28O3

4,17β-Dihydroxy-4-androstene-3-one

  • Molecular FormulaC19H28O3
  • Average mass304.424 Da
  • Monoisotopic mass304.203857 Da
  • ChemSpider ID141138
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17β)-4,17-Dihydroxyandrost-4-en-3-on [German] [ACD/IUPAC Name]
(17β)-4,17-Dihydroxyandrost-4-en-3-one [ACD/IUPAC Name]
(17β)-4,17-Dihydroxyandrost-4-én-3-one [French] [ACD/IUPAC Name]
4,17β-Dihydroxy-4-androstene-3-one
Androst-4-en-3-one, 4,17-dihydroxy-, (17β)- [ACD/Index Name]
(8R,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
2141-17-5 [RN]
4-Androstene-7α-17β-diol-3-one
4-Hydroxy Testosterone
4-HYDROXYTESTOSTERONE
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.3±6.0 kJ/mol
Flash Point: 255.9±25.2 °C
Index of Refraction: 1.579
Molar Refractivity: 84.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.79
ACD/KOC (pH 5.5): 863.47
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.74
ACD/KOC (pH 7.4): 853.24
Polar Surface Area: 58 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 254.2±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-011  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  25.51
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.507E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -3.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5590
   Biowin2 (Non-Linear Model)     :   0.0484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5901
   Biowin6 (MITI Non-Linear Model):   0.2297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9202
 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):  5.69E-007 Pa (4.27E-009 mm Hg)
  Log Koa (Koawin est  ): 7.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27 
       Octanol/air (Koa) model:  7.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.000563 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.2583 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.55
      Log Koc:  1.855 

 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 = 2.155 (BCF = 142.9)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      235.5  hours   (9.814 days)
    Half-Life from Model Lake :       2716  hours   (113.2 days)

 Removal In Wastewater Treatment:
    Total removal:              18.94  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.51  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0739          1.85         1000       
   Water     16.7            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  1.99            8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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