ChemSpider 2D Image | (2E)-2-Cyano-3-{2-[4-(4-methoxyphenyl)-1-piperazinyl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-N-methylacrylamide | C25H26N6O3

(2E)-2-Cyano-3-{2-[4-(4-methoxyphenyl)-1-piperazinyl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-N-methylacrylamide

  • Molecular FormulaC25H26N6O3
  • Average mass458.512 Da
  • Monoisotopic mass458.206635 Da
  • ChemSpider ID1427390

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-3-{2-[4-(4-methoxyphenyl)-1-piperazinyl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-N-methylacrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-{2-[4-(4-methoxyphenyl)-1-piperazinyl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-N-methylacrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-{2-[4-(4-méthoxyphényl)-1-pipérazinyl]-9-méthyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-N-méthylacrylamide [French] [ACD/IUPAC Name]
(2E)-2-Cyano-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-N-methylacrylamide
2-Propenamide, 2-cyano-3-[2-[4-(4-methoxyphenyl)-1-piperazinyl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-methyl-, (2E)- [ACD/Index Name]
(2E)-2-cyano-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-N-methylprop-2-enamide
(2E)-2-cyano-3-{2-[4-(4-methoxyphenyl)piperazinyl]-9-methyl-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)}-N-methylprop-2-enamide
(E)-2-cyano-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
796877-55-9 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.647
    Molar Refractivity: 130.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): -1.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.77
    Polar Surface Area: 101 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 357.6±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-017  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  49.72
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2301e+005 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 :   2.90E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.574E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -17.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9779
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4274  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1637
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6659
 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):  1.59E-011 Pa (1.19E-013 mm Hg)
  Log Koa (Koawin est  ): 19.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+005 
       Octanol/air (Koa) model:  4.74E+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 = 364.5413 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.125 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.305500 E-17 cm3/molecule-sec
      Half-Life =     0.216 Days (at 7E11 mol/cm3)
      Half-Life =      5.184 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    :  4.141E+004
      Log Koc:  4.617 

 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 = 0.344 (BCF = 2.207)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.323E+016  hours   (1.801E+015 days)
    Half-Life from Model Lake : 4.716E+017  hours   (1.965E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       3.68e-006       0.62         1000       
   Water     40.7            4.32e+003    1000       
   Soil      59.2            8.64e+003    1000       
   Sediment  0.0991          3.89e+004    0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement