ChemSpider 2D Image | (2beta,3alpha,5alpha,16beta,17beta)-2,16-Di(1-piperidinyl)androstane-3,17-diol | C29H50N2O2

(2β,3α,5α,16β,17β)-2,16-Di(1-piperidinyl)androstane-3,17-diol

  • Molecular FormulaC29H50N2O2
  • Average mass458.720 Da
  • Monoisotopic mass458.387238 Da
  • ChemSpider ID102675

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2β,3α,5α,16β,17β)-2,16-Di(1-piperidinyl)androstan-3,17-diol [German] [ACD/IUPAC Name]
(2β,3α,5α,16β,17β)-2,16-Di(1-piperidinyl)androstane-3,17-diol [ACD/IUPAC Name]
(2β,3α,5α,16β,17β)-2,16-Di(1-pipéridinyl)androstane-3,17-diol [French] [ACD/IUPAC Name]
Androstane-3,17-diol, 2,16-di-1-piperidinyl-, (2β,3α,5α,16β,17β)- [ACD/Index Name]
(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-9a,11a-dimethyl-2,8-bis(piperidin-1-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol
(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-9a,11a-dimethyl-2,8-bis(piperidin-1-yl)-tetradecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol
(2??,3??,5??,16??,17??)-2,16-dipiperidin-1-ylandrosta-3,17 diol
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-Dimethyl-2,16-di(piperidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
(2β,3α,5α,16β,17β)-2,16-dipiperidin-1-ylandrosta-3,17 diol
(2β,3α,5α,16β,17β)-2,16-dipiperidin-1-ylandrosta-3,17 diol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 571.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±6.0 kJ/mol
    Flash Point: 263.0±28.8 °C
    Index of Refraction: 1.568
    Molar Refractivity: 134.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 1.11
    ACD/KOC (pH 7.4): 4.34
    Polar Surface Area: 47 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 410.4±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-014  (Modified Grain method)
    Subcooled liquid VP: 2.49E-012 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):  0.7603
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  910.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.143E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -11.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0682
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5715  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5619  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0710
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6003
 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):  3.32E-010 Pa (2.49E-012 mm Hg)
  Log Koa (Koawin est  ): 16.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+003 
       Octanol/air (Koa) model:  3.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.9644 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.739 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8062
      Log Koc:  3.906 

 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 = 3.127 (BCF = 1341)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.837E+009  hours   (3.266E+008 days)
    Half-Life from Model Lake :  8.55E+010  hours   (3.562E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.00725         0.958        1000       
   Water     4.36            4.32e+003    1000       
   Soil      75.8            8.64e+003    1000       
   Sediment  19.8            3.89e+004    0          
     Persistence Time: 5.81e+003 hr

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