ChemSpider 2D Image | 7-Methyl-2-[(3-pyridinylmethyl)amino]-3-{(E)-[(3-pyridinylmethyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one | C22H20N6O

7-Methyl-2-[(3-pyridinylmethyl)amino]-3-{(E)-[(3-pyridinylmethyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

  • Molecular FormulaC22H20N6O
  • Average mass384.434 Da
  • Monoisotopic mass384.169861 Da
  • ChemSpider ID1066476

  • Double-bond stereo - Double-bond stereo

More details:

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

4H-Pyrido[1,2-a]pyrimidin-4-one, 7-methyl-2-[(3-pyridinylmethyl)amino]-3-[(E)-[(3-pyridinylmethyl)imino]methyl]- [ACD/Index Name]
7-Methyl-2-[(3-pyridinylmethyl)amino]-3-{(E)-[(3-pyridinylmethyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
7-Methyl-2-[(3-pyridinylmethyl)amino]-3-{(E)-[(3-pyridinylmethyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
7-Méthyl-2-[(3-pyridinylméthyl)amino]-3-{(E)-[(3-pyridinylméthyl)imino]méthyl}-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
7-methyl-2-[(pyridin-3-ylmethyl)amino]-3-{(E)-[(pyridin-3-ylmethyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
(E)-7-methyl-2-((pyridin-3-ylmethyl)amino)-3-(((pyridin-3-ylmethyl)imino)methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
1493767-64-8 [RN]
3-((1E)-3-(3-pyridyl)-2-azaprop-1-enyl)-7-methyl-2-[(3-pyridylmethyl)amino]-5- hydropyridino[1,2-a]pyrimidin-4-one
3-((1E)-3-(3-pyridyl)-2-azaprop-1-enyl)-7-methyl-2-[(3-pyridylmethyl)amino]-5-hydropyridino[1,2-a]pyrimidin-4-one
7-methyl-2-{[(pyridin-3-yl)methyl]amino}-3-[(1E)-{[(pyridin-3-yl)methyl]imino}methyl]-4H-pyrido[1,2-a]pyrimidin-4-one

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

TimTec1_001830 [DBID]
ZINC01084345 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 590.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 310.7±32.9 °C
    Index of Refraction: 1.673
    Molar Refractivity: 113.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 2.94
    ACD/KOC (pH 5.5): 64.70
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.98
    ACD/KOC (pH 7.4): 109.64
    Polar Surface Area: 83 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 303.3±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-012  (Modified Grain method)
    Subcooled liquid VP: 5.35E-010 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):  2865
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  486.51 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 :   4.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.026E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -16.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6194
   Biowin2 (Non-Linear Model)     :   0.1273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8915  (months      )
   Biowin4 (Primary Survey Model) :   3.5043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4160
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4835
 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):  7.13E-008 Pa (5.35E-010 mm Hg)
  Log Koa (Koawin est  ): 16.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.1 
       Octanol/air (Koa) model:  2.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.3950 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   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    :  7.372E+006
      Log Koc:  6.868 

 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: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.849E+015  hours   (1.187E+014 days)
    Half-Life from Model Lake : 3.108E+016  hours   (1.295E+015 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       1.25e-008       0.95         1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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