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ChemSpider 2D Image | Ethyl 2-amino-4-(4-chlorophenyl)-5-cyano-6-oxo-1-[(6-oxo-1-cyclohexen-1-yl)amino]-1,6-dihydro-3-pyridinecarboxylate | C21H19ClN4O4

Ethyl 2-amino-4-(4-chlorophenyl)-5-cyano-6-oxo-1-[(6-oxo-1-cyclohexen-1-yl)amino]-1,6-dihydro-3-pyridinecarboxylate

  • Molecular FormulaC21H19ClN4O4
  • Average mass426.853 Da
  • Monoisotopic mass426.109497 Da
  • ChemSpider ID1217334

More details:






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

2-Amino-4-(4-chlorophényl)-5-cyano-6-oxo-1-[(6-oxo-1-cyclohexén-1-yl)amino]-1,6-dihydro-3-pyridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-amino-4-(4-chlorophenyl)-5-cyano-1,6-dihydro-6-oxo-1-[(6-oxo-1-cyclohexen-1-yl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-4-(4-chlorophenyl)-5-cyano-6-oxo-1-[(6-oxo-1-cyclohexen-1-yl)amino]-1,6-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Ethyl-2-amino-4-(4-chlorphenyl)-5-cyan-6-oxo-1-[(6-oxo-1-cyclohexen-1-yl)amino]-1,6-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
341965-82-0 [RN]
ethyl 2-amino-4-(4-chlorophenyl)-5-cyano-6-oxo-1-[(6-oxo-1-cyclohexenyl)amino]-1,6-dihydro-3-pyridinecarboxylate
ethyl 2-amino-4-(4-chlorophenyl)-5-cyano-6-oxo-1-[(6-oxocyclohex-1-en-1-yl)amino]-1,6-dihydropyridine-3-carboxylate
ETHYL-2-AMINO-4-(4-CHLOROPHENYL)-5-CYANO-6-OXO-1-[(6-OXO-1-CYCLOHEXENYL)AMINO]-1,6-DIHYDRO-3-PYRIDINECARBOXYLATE
MFCD00665040 [MDL number]

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

ZINC01387657 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 546.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.2±32.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 108.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 13.08
    ACD/KOC (pH 5.5): 219.18
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 13.08
    ACD/KOC (pH 7.4): 219.19
    Polar Surface Area: 126 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 70.3±5.0 dyne/cm
    Molar Volume: 295.9±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) =  1.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  625.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  271.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.13E-014  (Modified Grain method)
        Subcooled liquid VP: 1.6E-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):  35.31
           log Kow used: 1.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
           Hydrazines
           Allylic/Vinyl Nitriles
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.41E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.979E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.76  (KowWin est)
      Log Kaw used:  -18.239  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.999
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0037
       Biowin2 (Non-Linear Model)     :   0.9868
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1091  (months      )
       Biowin4 (Primary Survey Model) :   3.2514  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2101
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4778
     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):  2.13E-009 Pa (1.6E-011 mm Hg)
      Log Koa (Koawin est  ): 19.999
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.41E+003 
           Octanol/air (Koa) model:  2.45E+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 = 157.8377 E-12 cm3/molecule-sec
          Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.813 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.623500 E-17 cm3/molecule-sec
          Half-Life =     0.706 Days (at 7E11 mol/cm3)
          Half-Life =     16.941 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    :  3904
          Log Koc:  3.592 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
      Kb Half-Life at pH 8:      11.238  years  
      Kb Half-Life at pH 7:     112.381  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.658 (BCF = 4.547)
           log Kow used: 1.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.41E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.579E+016  hours   (3.575E+015 days)
        Half-Life from Model Lake : 9.359E+017  hours   (3.9E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.08  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.98  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       1.21e-008       1.48         1000       
       Water     28.6            1.44e+003    1000       
       Soil      71.3            2.88e+003    1000       
       Sediment  0.0884          1.3e+004     0          
         Persistence Time: 1.68e+003 hr
    
    
    
    
                        

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