ChemSpider 2D Image | Ethyl 4-{2,5-dioxo-3-[4-(4-pyridinyl)-1-piperidinyl]-1-pyrrolidinyl}benzoate | C23H25N3O4

Ethyl 4-{2,5-dioxo-3-[4-(4-pyridinyl)-1-piperidinyl]-1-pyrrolidinyl}benzoate

  • Molecular FormulaC23H25N3O4
  • Average mass407.462 Da
  • Monoisotopic mass407.184509 Da
  • ChemSpider ID2269091

More details:

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

4-{2,5-Dioxo-3-[4-(4-pyridinyl)-1-pipéridinyl]-1-pyrrolidinyl}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2,5-dioxo-3-[4-(4-pyridinyl)-1-piperidinyl]-1-pyrrolidinyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-{2,5-dioxo-3-[4-(4-pyridinyl)-1-piperidinyl]-1-pyrrolidinyl}benzoate [ACD/IUPAC Name]
Ethyl-4-{2,5-dioxo-3-[4-(4-pyridinyl)-1-piperidinyl]-1-pyrrolidinyl}benzoat [German] [ACD/IUPAC Name]
4-[2,5-Dioxo-3-(3,4,5,6-tetrahydro-2H-[4,4']bipyridinyl-1-yl)-pyrrolidin-1-yl]-benzoic acid ethyl ester
792940-12-6 [RN]
ethyl 4-(2,5-dioxo-3-(4-(pyridin-4-yl)piperidin-1-yl)pyrrolidin-1-yl)benzoate
ethyl 4-[2,5-dioxo-3-(4-(4-pyridyl)piperidyl)azolidinyl]benzoate
ethyl 4-[2,5-dioxo-3-(4-pyridin-4-ylpiperidin-1-yl)pyrrolidin-1-yl]benzoate
ethyl 4-{2,5-dioxo-3-[4-(pyridin-4-yl)piperidin-1-yl]pyrrolidin-1-yl}benzoate

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

A3914/0166497 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 641.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 341.9±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 110.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 1.66
    ACD/KOC (pH 5.5): 29.05
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.77
    ACD/KOC (pH 7.4): 188.17
    Polar Surface Area: 80 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 319.9±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-013  (Modified Grain method)
    Subcooled liquid VP: 4.15E-011 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):  1521
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2307.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.560E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -13.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4226
   Biowin2 (Non-Linear Model)     :   0.1211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8951  (months      )
   Biowin4 (Primary Survey Model) :   3.1135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0578
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8849
 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):  5.53E-009 Pa (4.15E-011 mm Hg)
  Log Koa (Koawin est  ): 15.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  542 
       Octanol/air (Koa) model:  330 
   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 = 135.2056 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 Hrs
   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    :  1.971E+004
      Log Koc:  4.295 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.434  days   
  Kb Half-Life at pH 7:       1.655  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.704 (BCF = 5.064)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.849E+011  hours   (4.104E+010 days)
    Half-Life from Model Lake : 1.074E+013  hours   (4.477E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000365        1.9          1000       
   Water     27.3            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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