ChemSpider 2D Image | 2-[(4-Methoxybenzyl)amino]-3-{(E)-[(4-methoxybenzyl)imino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one | C26H26N4O3

2-[(4-Methoxybenzyl)amino]-3-{(E)-[(4-methoxybenzyl)imino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

  • Molecular FormulaC26H26N4O3
  • Average mass442.510 Da
  • Monoisotopic mass442.200500 Da
  • ChemSpider ID1005457

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(4-Methoxybenzyl)amino]-3-{(E)-[(4-methoxybenzyl)imino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-[(4-Methoxybenzyl)amino]-3-{(E)-[(4-methoxybenzyl)imino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
2-[(4-Méthoxybenzyl)amino]-3-{(E)-[(4-méthoxybenzyl)imino]méthyl}-9-méthyl-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-[[(4-methoxyphenyl)methyl]amino]-3-[(E)-[[(4-methoxyphenyl)methyl]imino]methyl]-9-methyl- [ACD/Index Name]
(E)-2-((4-methoxybenzyl)amino)-3-(((4-methoxybenzyl)imino)methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
2-(4-Methoxy-benzylamino)-3-[(4-methoxy-benzylimino)-methyl]-9-methyl-pyrido[1,2-a]pyrimidin-4-one
3-[(1E)-3-(4-methoxyphenyl)-2-azaprop-1-enyl]-2-{[(4-methoxyphenyl)methyl]amino}-9-methyl-5-hydropyridino[1,2-a]pyrimidin-4-one
496011-99-5 [RN]
MFCD03619166

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

EU-0015728 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 606.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 320.8±34.3 °C
    Index of Refraction: 1.612
    Molar Refractivity: 128.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 235.99
    ACD/KOC (pH 5.5): 1693.42
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 258.41
    ACD/KOC (pH 7.4): 1854.33
    Polar Surface Area: 76 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 369.3±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-013  (Modified Grain method)
    Subcooled liquid VP: 6.05E-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):  4.297
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31344 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.155E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -13.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1647
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0752  (months      )
   Biowin4 (Primary Survey Model) :   3.6122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1305
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6017
 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):  8.07E-009 Pa (6.05E-011 mm Hg)
  Log Koa (Koawin est  ): 16.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  372 
       Octanol/air (Koa) model:  7.82E+003 
   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 = 262.6129 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.325 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 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    :  3.813E+006
      Log Koc:  6.581 

 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 = 1.633 (BCF = 42.93)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.495E+012  hours   (6.228E+010 days)
    Half-Life from Model Lake : 1.631E+013  hours   (6.794E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.000109        0.796        1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.285           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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