ChemSpider 2D Image | 17-(3-Pyridinyl)androsta-4,16-dien-3-one | C24H29NO

17-(3-Pyridinyl)androsta-4,16-dien-3-one

  • Molecular FormulaC24H29NO
  • Average mass347.493 Da
  • Monoisotopic mass347.224915 Da
  • ChemSpider ID170572
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

17-(3-Pyridinyl)androsta-4,16-dien-3-on [German] [ACD/IUPAC Name]
17-(3-Pyridinyl)androsta-4,16-dien-3-one [ACD/IUPAC Name]
17-(3-Pyridinyl)androsta-4,16-dién-3-one [French] [ACD/IUPAC Name]
17-(pyridin-3-yl)androsta-4,16-dien-3-one
Androsta-4,16-dien-3-one, 17-(3-pyridinyl)- [ACD/Index Name]
(8R,9S,10R,13S,14S)-10,13-Dimethyl-17-(pyridin-3-yl)-6,7,8,9,10,11,12,13,14,15-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
(8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydro-cyclopenta[a]phenanthren-3-one
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
154229-21-7 [RN]
17-(3-pyridinyl)-androsta-4,16-diene-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CB 7627 [DBID]
CB-7627 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 504.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 259.9±37.5 °C
Index of Refraction: 1.598
Molar Refractivity: 103.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 890.31
ACD/KOC (pH 5.5): 3900.70
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1456.25
ACD/KOC (pH 7.4): 6380.22
Polar Surface Area: 30 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 304.1±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  0.2475
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -6.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0665
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7703  (months      )
   Biowin4 (Primary Survey Model) :   2.9985  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1193
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9929
 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):  9.33E-005 Pa (7E-007 mm Hg)
  Log Koa (Koawin est  ): 11.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0321 
       Octanol/air (Koa) model:  0.179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.537 
       Mackay model           :  0.72 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.7883 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.687 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.629 (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 = 3.279 (BCF = 1903)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.196E+005  hours   (9150 days)
    Half-Life from Model Lake : 2.396E+006  hours   (9.983E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.0115          0.79         1000       
   Water     7.14            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  31.4            1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

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