ChemSpider 2D Image | Ethyl 1-[(13E,15R)-15-hydroxy-1,9-dioxoprost-13-en-1-yl]-4-piperidinecarboxylate | C28H47NO5

Ethyl 1-[(13E,15R)-15-hydroxy-1,9-dioxoprost-13-en-1-yl]-4-piperidinecarboxylate

  • Molecular FormulaC28H47NO5
  • Average mass477.677 Da
  • Monoisotopic mass477.345428 Da
  • ChemSpider ID17464932

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(13E,15R)-15-Hydroxy-1,9-dioxoprost-13-én-1-yl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[(13E,15R)-15-hydroxy-1,9-dioxoprost-13-en-1-yl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[(13E,15R)-15-hydroxy-1,9-dioxoprost-13-en-1-yl]-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[(13E,15R)-15-hydroxy-1,9-dioxoprost-13-en-1-yl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
957046-48-9 [RN]
ethyl 1-(7-((1R,2R)-2-((R,E)-3-hydroxyoct-1-en-1-yl)-5-oxocyclopentyl)heptanoyl)piperidine-4-carboxylate
ethyl 1-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]piperidine-4-carboxylate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 620.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 105.5±6.0 kJ/mol
    Flash Point: 329.3±31.5 °C
    Index of Refraction: 1.527
    Molar Refractivity: 136.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6742.56
    ACD/KOC (pH 5.5): 19154.19
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6742.56
    ACD/KOC (pH 7.4): 19154.19
    Polar Surface Area: 84 Å2
    Polarizability: 54.0±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 443.0±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-015  (Modified Grain method)
    Subcooled liquid VP: 5.03E-013 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):  0.01604
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.779E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -14.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1784
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9692  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7021
   Biowin6 (MITI Non-Linear Model):   0.4149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9247
 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):  6.71E-011 Pa (5.03E-013 mm Hg)
  Log Koa (Koawin est  ): 19.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E+004 
       Octanol/air (Koa) model:  1.57E+007 
   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 = 125.1101 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 132.7101 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.026 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.967 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.729E+004
      Log Koc:  4.238 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.621 (BCF = 417.7)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.203E+012  hours   (3.418E+011 days)
    Half-Life from Model Lake : 8.949E+013  hours   (3.729E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.00202         1.04         1000       
   Water     5.01            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  39.3            8.1e+003     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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