ChemSpider 2D Image | 2-[(3-Chlorophenyl)amino]-9-methyl-3-{(E)-[(4-methylphenyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one | C23H19ClN4O

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

  • Molecular FormulaC23H19ClN4O
  • Average mass402.876 Da
  • Monoisotopic mass402.124725 Da
  • ChemSpider ID2868090

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(3-Chlorophenyl)amino]-9-methyl-3-{(E)-[(4-methylphenyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
2-[(3-Chlorophényl)amino]-9-méthyl-3-{(E)-[(4-méthylphényl)imino]méthyl}-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
2-[(3-Chlorphenyl)amino]-9-methyl-3-{(E)-[(4-methylphenyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-[(3-chlorophenyl)amino]-9-methyl-3-[(E)-[(4-methylphenyl)imino]methyl]- [ACD/Index Name]
(E)-2-((3-chlorophenyl)amino)-9-methyl-3-((p-tolylimino)methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
2-[(3-chlorophenyl)amino]-9-methyl-3-[(1E)-[(4-methylphenyl)imino]methyl]-4H-pyrido[1,2-a]pyrimidin-4-one
392321-55-0 [RN]

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

EU-0039281 [DBID]
ZINC04078451 [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: 543.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.5±32.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 116.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1533.99
    ACD/KOC (pH 5.5): 6631.35
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1539.00
    ACD/KOC (pH 7.4): 6653.01
    Polar Surface Area: 57 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 318.4±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-012  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  1.268
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.254E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -10.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4044
   Biowin2 (Non-Linear Model)     :   0.0334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8382  (months      )
   Biowin4 (Primary Survey Model) :   3.1297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4358
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0131
 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):  8.93E-008 Pa (6.7E-010 mm Hg)
  Log Koa (Koawin est  ): 14.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.6 
       Octanol/air (Koa) model:  28 
   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 = 171.6641 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.365000 E-17 cm3/molecule-sec
      Half-Life =     0.156 Days (at 7E11 mol/cm3)
      Half-Life =      3.734 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.831E+005
      Log Koc:  5.894 

 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 = 2.334 (BCF = 215.9)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.284E+008  hours   (2.619E+007 days)
    Half-Life from Model Lake : 6.856E+009  hours   (2.857E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0113          1.07         1000       
   Water     10.4            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  2.7             1.3e+004     0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement