ChemSpider 2D Image | Methyl 4-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate | C18H20N2O6

Methyl 4-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

  • Molecular FormulaC18H20N2O6
  • Average mass360.361 Da
  • Monoisotopic mass360.132141 Da
  • ChemSpider ID4993795

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

3-Pyridinecarboxylic acid, 4-[[[4-(ethoxycarbonyl)phenyl]amino]carbonyl]-1,4,5,6-tetrahydro-2-methyl-6-oxo-, methyl ester [ACD/Index Name]
3-pyridinecarboxylic acid, 4-[[[4-(ethoxycarbonyl)phenyl]amino]carbonyl]-4,5-dihydro-6-hydroxy-2-methyl-, methyl ester
4-{[4-(Éthoxycarbonyl)phényl]carbamoyl}-2-méthyl-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Methyl-4-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
4-(4-Ethoxycarbonyl-phenylcarbamoyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester
4-(4-Ethoxycarbonyl-phenylcarbamoyl)-6-hydroxy-2-methyl-4,5-dihydro-pyridine-3-carboxylic acid methyl ester
878732-10-6 [RN]
AC1O627E
AGN-PC-0LUBEB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 12814393 [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: 633.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.1±31.5 °C
    Index of Refraction: 1.573
    Molar Refractivity: 92.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 14.02
    ACD/KOC (pH 5.5): 230.40
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 14.02
    ACD/KOC (pH 7.4): 230.40
    Polar Surface Area: 111 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 278.9±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-012  (Modified Grain method)
    Subcooled liquid VP: 5.49E-010 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):  724.2
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.539E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -14.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3446
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5748  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1966  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6965
   Biowin6 (MITI Non-Linear Model):   0.4655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6310
 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):  7.32E-008 Pa (5.49E-010 mm Hg)
  Log Koa (Koawin est  ): 15.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41 
       Octanol/air (Koa) model:  793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0356 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.982 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  114.2
      Log Koc:  2.058 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.983E-002  L/mol-sec
  Kb Half-Life at pH 8:     201.424  days   
  Kb Half-Life at pH 7:       5.515  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.084 (BCF = 1.213)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.402E+013  hours   (5.84E+011 days)
    Half-Life from Model Lake : 1.529E+014  hours   (6.371E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.69e-006       2.29         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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