ChemSpider 2D Image | (2E)-2-Cyano-N-(3-methoxypropyl)-3-[9-methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide | C27H30N6O3

(2E)-2-Cyano-N-(3-methoxypropyl)-3-[9-methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide

  • Molecular FormulaC27H30N6O3
  • Average mass486.565 Da
  • Monoisotopic mass486.237946 Da
  • ChemSpider ID4739164

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-N-(3-methoxypropyl)-3-[9-methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-N-(3-methoxypropyl)-3-[9-methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-N-(3-méthoxypropyl)-3-[9-méthyl-4-oxo-2-(4-phényl-1-pipérazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide [French] [ACD/IUPAC Name]
(2E)-2-Cyano-N-(3-methoxypropyl)-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide
2-Propenamide, 2-cyano-N-(3-methoxypropyl)-3-[9-methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]-, (2E)- [ACD/Index Name]
(2E)-2-cyano-N-(3-methoxypropyl)-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
(2E)-2-cyano-N-(3-methoxypropyl)-3-[9-methyl-4-oxo-2-(4-phenylpiperazinyl)(5-hydropyridino[1,2-a]pyrimidin-3-yl)]prop-2-enamide
(E)-2-cyano-N-(3-methoxypropyl)-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
799773-22-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.633
    Molar Refractivity: 139.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): -0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.01
    ACD/LogD (pH 7.4): -0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.81
    Polar Surface Area: 101 Å2
    Polarizability: 55.3±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 390.5±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-017  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  25.24
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2783e+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 :   1.01E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.450E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -18.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6134
   Biowin2 (Non-Linear Model)     :   0.5124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4368  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2849
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8209
 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):  3.77E-012 Pa (2.83E-014 mm Hg)
  Log Koa (Koawin est  ): 19.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+005 
       Octanol/air (Koa) model:  1.84E+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 = 399.5063 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.277 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    :  3.663E+004
      Log Koc:  4.564 

 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 = 0.448 (BCF = 2.808)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+017  hours   (5.328E+015 days)
    Half-Life from Model Lake : 1.395E+018  hours   (5.812E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       5.43e-006       0.572        1000       
   Water     37.6            4.32e+003    1000       
   Soil      62.3            8.64e+003    1000       
   Sediment  0.0977          3.89e+004    0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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