ChemSpider 2D Image | (5alpha,8xi,9xi,10xi,13xi,14xi)-3-Hydroxy-5-methyl-16-(1-piperidinylmethyl)androstan-17-one | C26H43NO2

(5α,8ξ,9ξ,10ξ,13ξ,14ξ)-3-Hydroxy-5-methyl-16-(1-piperidinylmethyl)androstan-17-one

  • Molecular FormulaC26H43NO2
  • Average mass401.625 Da
  • Monoisotopic mass401.329376 Da
  • ChemSpider ID2029667

  • defined stereocentres - 1 of 8 defined stereocentres

More details:

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

(5α,8ξ,9ξ,10ξ,13ξ,14ξ)-3-Hydroxy-5-methyl-16-(1-piperidinylmethyl)androstan-17-on [German] [ACD/IUPAC Name]
(5α,8ξ,9ξ,10ξ,13ξ,14ξ)-3-Hydroxy-5-methyl-16-(1-piperidinylmethyl)androstan-17-one [ACD/IUPAC Name]
(5α,8ξ,9ξ,10ξ,13ξ,14ξ)-3-Hydroxy-5-méthyl-16-(1-pipéridinylméthyl)androstan-17-one [French] [ACD/IUPAC Name]
Androstan-17-one, 3-hydroxy-5-methyl-16-(1-piperidinylmethyl)-, (5α,8ξ,9ξ,10ξ,13ξ,14ξ)- [ACD/Index Name]
(5α)-3-hydroxy-5-methyl-16-(piperidin-1-ylmethyl)androstan-17-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.8±6.0 kJ/mol
Flash Point: 262.1±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 8.44
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 44.66
ACD/KOC (pH 7.4): 181.42
Polar Surface Area: 41 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 373.5±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-012  (Modified Grain method)
    Subcooled liquid VP: 7.61E-010 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):  4.34
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.446 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -9.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0352
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5579  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6272  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2835
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0762
 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):  1.01E-007 Pa (7.61E-010 mm Hg)
  Log Koa (Koawin est  ): 14.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.6 
       Octanol/air (Koa) model:  33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.5419 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.37E+004
      Log Koc:  4.804 

 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 = 2.768 (BCF = 586.2)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.041E+008  hours   (8.503E+006 days)
    Half-Life from Model Lake : 2.226E+009  hours   (9.276E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.00691         1.52         1000       
   Water     4.59            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  6.98            3.89e+004    0          
     Persistence Time: 6.29e+003 hr

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