ChemSpider 2D Image | (5alpha)-17-(3-Pyridinyl)androst-16-en-3-one | C24H31NO

(5α)-17-(3-Pyridinyl)androst-16-en-3-one

  • Molecular FormulaC24H31NO
  • Average mass349.509 Da
  • Monoisotopic mass349.240570 Da
  • ChemSpider ID9900107

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5α)-17-(3-Pyridinyl)androst-16-en-3-on [German] [ACD/IUPAC Name]
(5α)-17-(3-Pyridinyl)androst-16-en-3-one [ACD/IUPAC Name]
(5α)-17-(3-Pyridinyl)androst-16-én-3-one [French] [ACD/IUPAC Name]
154229-26-2 [RN]
Androst-16-en-3-one, 17-(3-pyridinyl)-, (5α)- [ACD/Index Name]
(5??)-17-(3-pyridinyl)androst-16-en-3-one
(5a)-17-(3-Pyridinyl)androst-16-en-3-one
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
Abiraterone Related Compound 9
SCHEMBL1964374

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 250.0±36.1 °C
Index of Refraction: 1.565
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1274.90
ACD/KOC (pH 5.5): 5043.48
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2085.78
ACD/KOC (pH 7.4): 8251.30
Polar Surface Area: 30 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 319.3±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-008  (Modified Grain method)
    Subcooled liquid VP: 8.74E-007 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):  0.359
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -6.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0655
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7659  (months      )
   Biowin4 (Primary Survey Model) :   2.9956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1393
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9999
 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):  0.000117 Pa (8.74E-007 mm Hg)
  Log Koa (Koawin est  ): 11.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0257 
       Octanol/air (Koa) model:  0.061 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.482 
       Mackay model           :  0.673 
       Octanol/air (Koa) model:  0.83 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.1507 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.081E+006
      Log Koc:  6.034 

 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 = 3.123 (BCF = 1327)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.219E+005  hours   (5079 days)
    Half-Life from Model Lake :  1.33E+006  hours   (5.541E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.0172          1.03         1000       
   Water     8.53            1.44e+003    1000       
   Soil      67.6            2.88e+003    1000       
   Sediment  23.9            1.3e+004     0          
     Persistence Time: 2.36e+003 hr

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