ChemSpider 2D Image | (5alpha,17beta)-17-Hydroxyandrostane-3,11-dione | C19H28O3

(5α,17β)-17-Hydroxyandrostane-3,11-dione

  • Molecular FormulaC19H28O3
  • Average mass304.424 Da
  • Monoisotopic mass304.203857 Da
  • ChemSpider ID9372548
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(5α,17β)-17-Hydroxyandrostan-3,11-dion [German] [ACD/IUPAC Name]
(5α,17β)-17-Hydroxyandrostane-3,11-dione [ACD/IUPAC Name]
(5α,17β)-17-Hydroxyandrostane-3,11-dione [French] [ACD/IUPAC Name]
5α-Androstane-3,11-dione, 17β-hydroxy-
Androstane-3,11-dione, 17-hydroxy-, (5α,17β)-
Androstane-3,11-dione, 17-hydroxy-, (5α,17β)- [ACD/Index Name]
(5?,17?)-17-hydroxy-androstane-3,11-dione
(5α,17β)-17-hydroxy-androstane-3,11-dione
(5α,17β)-17-hydroxy-androstane-3,11-dione
32694-37-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 453.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±6.0 kJ/mol
Flash Point: 242.1±25.2 °C
Index of Refraction: 1.546
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.55
ACD/KOC (pH 5.5): 518.54
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.55
ACD/KOC (pH 7.4): 518.54
Polar Surface Area: 54 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 264.1±3.0 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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-009  (Modified Grain method)
    Subcooled liquid VP: 5.15E-008 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):  1270
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8468.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-012  atm-m3/mole
   Group Method:   8.48E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.425E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -10.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4071
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2172  (months      )
   Biowin4 (Primary Survey Model) :   3.1866  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5592
   Biowin6 (MITI Non-Linear Model):   0.1809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4054
 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):  6.87E-006 Pa (5.15E-008 mm Hg)
  Log Koa (Koawin est  ): 11.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  0.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1540 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131
      Log Koc:  2.117 

 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 = 0.625 (BCF = 4.216)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.205E+011  hours   (5.019E+009 days)
    Half-Life from Model Lake : 1.314E+012  hours   (5.476E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.48e-006       5.56         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr




                    

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