ChemSpider 2D Image | (5alpha,8xi,9xi,14xi)-20-Oxopregn-16-en-3-yl 3-(1-piperidinyl)propanoate | C29H45NO3

(5α,8ξ,9ξ,14ξ)-20-Oxopregn-16-en-3-yl 3-(1-piperidinyl)propanoate

  • Molecular FormulaC29H45NO3
  • Average mass455.672 Da
  • Monoisotopic mass455.339935 Da
  • ChemSpider ID17462204

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(5α,8ξ,9ξ,14ξ)-20-Oxopregn-16-en-3-yl 3-(1-piperidinyl)propanoate [ACD/IUPAC Name]
(5α,8ξ,9ξ,14ξ)-20-Oxopregn-16-en-3-yl-3-(1-piperidinyl)propanoat [German] [ACD/IUPAC Name]
1-Piperidinepropanoic acid, (5α,8ξ,9ξ,14ξ)-20-oxopregn-16-en-3-yl ester [ACD/Index Name]
3-(1-Pipéridinyl)propanoate de (5α,8ξ,9ξ,14ξ)-20-oxoprégn-16-én-3-yle [French] [ACD/IUPAC Name]
[(5S,10S,13S)-17-ACETYL-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL] 3-PIPERIDIN-1-YLPROPANOATE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 565.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.5±30.1 °C
Index of Refraction: 1.551
Molar Refractivity: 131.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 26.53
ACD/KOC (pH 5.5): 56.26
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 889.78
ACD/KOC (pH 7.4): 1886.62
Polar Surface Area: 47 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 412.3±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-010  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  0.06533
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.340E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -7.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1385
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6309  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8022  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2933
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7505
 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):  3.41E-006 Pa (2.56E-008 mm Hg)
  Log Koa (Koawin est  ): 14.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  37.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.7572 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   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    :  1.26E+006
      Log Koc:  6.100 

 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 = 4.106 (BCF = 1.276e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.545E+006  hours   (1.894E+005 days)
    Half-Life from Model Lake : 4.958E+007  hours   (2.066E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.0037          1.08         1000       
   Water     1.18            4.32e+003    1000       
   Soil      48.4            8.64e+003    1000       
   Sediment  50.4            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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