ChemSpider 2D Image | (13alpha,14beta)-Androst-4-ene-3,17-dione | C19H26O2

(13α,14β)-Androst-4-ene-3,17-dione

  • Molecular FormulaC19H26O2
  • Average mass286.409 Da
  • Monoisotopic mass286.193268 Da
  • ChemSpider ID10036919

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(13α,14β)-Androst-4-en-3,17-dion [German] [ACD/IUPAC Name]
(13α,14β)-Androst-4-ene-3,17-dione [ACD/IUPAC Name]
(13α,14β)-Androst-4-ène-3,17-dione [French] [ACD/IUPAC Name]
Androst-4-ene-3,17-dione, (13α,14β)- [ACD/Index Name]

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

ZINC02046798 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 431.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 161.1±25.7 °C
Index of Refraction: 1.552
Molar Refractivity: 81.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.68
ACD/KOC (pH 5.5): 904.11
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.68
ACD/KOC (pH 7.4): 904.11
Polar Surface Area: 34 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 255.9±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) =  2.76
    Log Kow (Exper. database match) =  2.75
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-006  (Modified Grain method)
    MP  (exp database):  158 deg C
    Subcooled liquid VP: 4.06E-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):  65.97
       log Kow used: 2.75 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  57.8 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.037 mg/L
    Wat Sol (Exper. database match) =  57.80
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (exp database)
  Log Kaw used:  -5.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2570
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0970  (months      )
   Biowin4 (Primary Survey Model) :   3.0832  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4329
   Biowin6 (MITI Non-Linear Model):   0.1536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6906
 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):  0.00541 Pa (4.06E-005 mm Hg)
  Log Koa (Koawin est  ): 8.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000554 
       Octanol/air (Koa) model:  9.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  0.00729 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6699 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 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): 0.031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2619
      Log Koc:  3.418 

 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 = 1.418 (BCF = 26.15)
       log Kow used: 2.75 (expkow database)

 Volatilization from Water:
    Henry LC:  3.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.693E+004  hours   (1122 days)
    Half-Life from Model Lake : 2.939E+005  hours   (1.225E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.0518          2.12         1000       
   Water     16.6            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.236           1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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