ChemSpider 2D Image | (3beta,5alpha)-17-Oxoandrostan-3-yl 3-(1-piperidinyl)propanoate | C27H43NO3

(3β,5α)-17-Oxoandrostan-3-yl 3-(1-piperidinyl)propanoate

  • Molecular FormulaC27H43NO3
  • Average mass429.635 Da
  • Monoisotopic mass429.324280 Da
  • ChemSpider ID10050573

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,5α)-17-Oxoandrostan-3-yl 3-(1-piperidinyl)propanoate [ACD/IUPAC Name]
(3β,5α)-17-Oxoandrostan-3-yl-3-(1-piperidinyl)propanoat [German] [ACD/IUPAC Name]
1-Piperidinepropanoic acid, (3β,5α)-17-oxoandrostan-3-yl ester [ACD/Index Name]
3-(1-Pipéridinyl)propanoate de (3β,5α)-17-oxoandrostan-3-yle [French] [ACD/IUPAC Name]
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 3-(piperidin-1-yl)propanoate
[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
1027624-11-8 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 539.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.0±30.1 °C
    Index of Refraction: 1.547
    Molar Refractivity: 122.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.06
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 5.84
    ACD/KOC (pH 5.5): 19.04
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 195.87
    ACD/KOC (pH 7.4): 638.59
    Polar Surface Area: 47 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 45.3±5.0 dyne/cm
    Molar Volume: 386.9±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-010  (Modified Grain method)
    Subcooled liquid VP: 5.67E-008 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):  0.8487
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.476E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -7.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1509
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6884  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3839
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7174
 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):  7.56E-006 Pa (5.67E-008 mm Hg)
  Log Koa (Koawin est  ): 13.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.397 
       Octanol/air (Koa) model:  2.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.5747 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.131E+005
      Log Koc:  5.616 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.452E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.513  years  
  Kb Half-Life at pH 7:      15.128  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.250 (BCF = 1777)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.304E+006  hours   (1.793E+005 days)
    Half-Life from Model Lake : 4.695E+007  hours   (1.956E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00518         1.8          1000       
   Water     3.16            4.32e+003    1000       
   Soil      76.4            8.64e+003    1000       
   Sediment  20.4            3.89e+004    0          
     Persistence Time: 7.92e+003 hr

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