ChemSpider 2D Image | Androstane-3,16-dione | C19H28O2

Androstane-3,16-dione

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID2029645

More details:






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

Androstan-3,16-dion [German] [ACD/IUPAC Name]
Androstane-3,16-dione [ACD/Index Name] [ACD/IUPAC Name]
Androstane-3,16-dione [French] [ACD/Index Name] [ACD/IUPAC Name]

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

NCIOpen2_002946 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 411.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 153.9±25.7 °C
Index of Refraction: 1.526
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 220.40
ACD/KOC (pH 5.5): 1655.31
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 220.40
ACD/KOC (pH 7.4): 1655.31
Polar Surface Area: 34 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 267.1±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-006  (Modified Grain method)
    Subcooled liquid VP: 4.99E-005 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):  94.34
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  316.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-008  atm-m3/mole
   Group Method:   3.46E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -5.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2560
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0926  (months      )
   Biowin4 (Primary Survey Model) :   3.0803  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4529
   Biowin6 (MITI Non-Linear Model):   0.1562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6976
 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):  0.00665 Pa (4.99E-005 mm Hg)
  Log Koa (Koawin est  ): 8.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000451 
       Octanol/air (Koa) model:  3.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  0.00256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2858 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2534
      Log Koc:  3.404 

 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 = 1.267 (BCF = 18.49)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.874E+006  hours   (1.197E+005 days)
    Half-Life from Model Lake : 3.135E+007  hours   (1.306E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.00198         6.54         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.39e+003 hr




                    

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