ChemSpider 2D Image | 17-Oxoandrostan-3-yl 3-(3,3-dimethyl-1-piperidinyl)propanoate | C29H47NO3

17-Oxoandrostan-3-yl 3-(3,3-dimethyl-1-piperidinyl)propanoate

  • Molecular FormulaC29H47NO3
  • Average mass457.688 Da
  • Monoisotopic mass457.355591 Da
  • ChemSpider ID3633693

More details:

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

17-Oxoandrostan-3-yl 3-(3,3-dimethyl-1-piperidinyl)propanoate [ACD/IUPAC Name]
17-Oxoandrostan-3-yl-3-(3,3-dimethyl-1-piperidinyl)propanoat [German] [ACD/IUPAC Name]
1-Piperidinepropanoic acid, 3,3-dimethyl-, 17-oxoandrostan-3-yl ester [ACD/Index Name]
3-(3,3-Diméthyl-1-pipéridinyl)propanoate de 17-oxoandrostan-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 548.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.6±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 131.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 17.19
ACD/KOC (pH 5.5): 40.50
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 532.18
ACD/KOC (pH 7.4): 1253.61
Polar Surface Area: 47 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 419.5±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-010  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  0.1019
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0938 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 :   4.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -7.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0464
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4143  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6458  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3491
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0907
 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):  3.4E-006 Pa (2.55E-008 mm Hg)
  Log Koa (Koawin est  ): 13.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  12.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4962 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.817E+005
      Log Koc:  5.992 

 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 = 3.920 (BCF = 8325)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.52E+006  hours   (1.05E+005 days)
    Half-Life from Model Lake : 2.749E+007  hours   (1.146E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.00652         1.81         1000       
   Water     1.47            4.32e+003    1000       
   Soil      51.6            8.64e+003    1000       
   Sediment  46.9            3.89e+004    0          
     Persistence Time: 9.82e+003 hr

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