ChemSpider 2D Image | (17beta)-17-{(1R)-1-[(5S)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androst-4-en-3-one | C27H41NO

(17β)-17-{(1R)-1-[(5S)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androst-4-en-3-one

  • Molecular FormulaC27H41NO
  • Average mass395.621 Da
  • Monoisotopic mass395.318817 Da
  • ChemSpider ID8748185

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(17β)-17-{(1R)-1-[(5S)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androst-4-en-3-on [German] [ACD/IUPAC Name]
(17β)-17-{(1R)-1-[(5S)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androst-4-en-3-one [ACD/IUPAC Name]
(17β)-17-{(1R)-1-[(5S)-5-Méthyl-3,4,5,6-tétrahydro-2-pyridinyl]éthyl}androst-4-én-3-one [French] [ACD/IUPAC Name]
Androst-4-en-3-one, 17-[(1R)-1-[(5S)-3,4,5,6-tetrahydro-5-methyl-2-pyridinyl]ethyl]-, (17β)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL514438/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 210.6±26.8 °C
Index of Refraction: 1.628
Molar Refractivity: 118.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.00
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 1106.89
ACD/KOC (pH 5.5): 1516.11
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 15942.38
ACD/KOC (pH 7.4): 21836.28
Polar Surface Area: 29 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 333.7±7.0 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) =  8.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-009  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  7.559e-005
       log Kow used: 8.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00031114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.016E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.94  (KowWin est)
  Log Kaw used:  -3.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1982
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8782  (months      )
   Biowin4 (Primary Survey Model) :   2.9478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0245
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9048
 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):  3.52E-005 Pa (2.64E-007 mm Hg)
  Log Koa (Koawin est  ): 12.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0852 
       Octanol/air (Koa) model:  0.256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.755 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.1038 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.135 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): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.337E+006
      Log Koc:  6.727 

 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 = 2.152 (BCF = 142.1)
       log Kow used: 8.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.12  hours   (2.463 days)
    Half-Life from Model Lake :      811.7  hours   (33.82 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0189          2.07         1000       
   Water     1.37            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.78e+003 hr

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