ChemSpider 2D Image | 1-{3-[(1E)-2-Cyano-3-(ethylamino)-3-oxo-1-propen-1-yl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}-4-piperidinecarboxamide | C21H24N6O3

1-{3-[(1E)-2-Cyano-3-(ethylamino)-3-oxo-1-propen-1-yl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}-4-piperidinecarboxamide

  • Molecular FormulaC21H24N6O3
  • Average mass408.454 Da
  • Monoisotopic mass408.190979 Da
  • ChemSpider ID1525567

  • Double-bond stereo - Double-bond stereo

More details:

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

1-{3-[(1E)-2-Cyan-3-(ethylamino)-3-oxo-1-propen-1-yl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{3-[(1E)-2-Cyano-3-(ethylamino)-3-oxo-1-propen-1-yl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{3-[(1E)-2-Cyano-3-(éthylamino)-3-oxo-1-propén-1-yl]-9-méthyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-{3-[(1E)-2-cyano-3-(ethylamino)-3-oxoprop-1-en-1-yl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidine-4-carboxamide
4-Piperidinecarboxamide, 1-[3-[(1E)-2-cyano-3-(ethylamino)-3-oxo-1-propen-1-yl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl]- [ACD/Index Name]
1-[3-(2-Cyano-2-ethylcarbamoyl-vinyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl]-piperidine-4-carboxylic acid amide
1-[3-[(E)-2-cyano-3-(ethylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
1-{3-[(1E)-2-cyano-2-(N-ethylcarbamoyl)vinyl]-9-methyl-4-oxo-5-hydropyridino[1,2-a]pyrimidin-2-yl}piperidine-4-carboxamide
850828-02-3 [RN]

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

ZINC02419451 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 111.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -1.12
    ACD/LogD (pH 5.5): -0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.50
    ACD/LogD (pH 7.4): -0.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.50
    Polar Surface Area: 132 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 57.5±7.0 dyne/cm
    Molar Volume: 299.6±7.0 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) =  -0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-017  (Modified Grain method)
    Subcooled liquid VP: 6.44E-014 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):  263.4
       log Kow used: -0.66 (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:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.611E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.66  (KowWin est)
  Log Kaw used:  -20.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2853
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7967  (months      )
   Biowin4 (Primary Survey Model) :   3.5215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0300
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8102
 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):  8.59E-012 Pa (6.44E-014 mm Hg)
  Log Koa (Koawin est  ): 19.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E+005 
       Octanol/air (Koa) model:  8.75E+006 
   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 = 246.0803 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.448750 E-17 cm3/molecule-sec
      Half-Life =     0.210 Days (at 7E11 mol/cm3)
      Half-Life =      5.048 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    :  9.023E+004
      Log Koc:  4.955 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.889E+018  hours   (3.287E+017 days)
    Half-Life from Model Lake : 8.606E+019  hours   (3.586E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.94e-008       0.865        1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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