ChemSpider 2D Image | 3-{(E)-[(3,4-Dimethylphenyl)imino]methyl}-9-methyl-2-(1-pyrrolidinyl)-4H-pyrido[1,2-a]pyrimidin-4-one | C22H24N4O

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

  • Molecular FormulaC22H24N4O
  • Average mass360.452 Da
  • Monoisotopic mass360.195007 Da
  • ChemSpider ID1727350

  • Double-bond stereo - Double-bond stereo

More details:

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

3-{(E)-[(3,4-Dimethylphenyl)imino]methyl}-9-methyl-2-(1-pyrrolidinyl)-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-{(E)-[(3,4-Dimethylphenyl)imino]methyl}-9-methyl-2-(1-pyrrolidinyl)-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
3-{(E)-[(3,4-Diméthylphényl)imino]méthyl}-9-méthyl-2-(1-pyrrolidinyl)-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[(E)-[(3,4-dimethylphenyl)imino]methyl]-9-methyl-2-(1-pyrrolidinyl)- [ACD/Index Name]
(E)-3-(((3,4-dimethylphenyl)imino)methyl)-9-methyl-2-(pyrrolidin-1-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
3-[(3,4-Dimethyl-phenylimino)-methyl]-9-methyl-2-pyrrolidin-1-yl-pyrido[1,2-a]pyrimidin-4-one
3-{(E)-[(3,4-dimethylphenyl)imino]methyl}-9-methyl-2-(pyrrolidin-1-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
380384-66-7 [RN]

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

ZINC03171673 [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: 516.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.3±32.9 °C
Index of Refraction: 1.645
Molar Refractivity: 108.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 326.50
ACD/KOC (pH 5.5): 2187.69
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 329.26
ACD/KOC (pH 7.4): 2206.22
Polar Surface Area: 48 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 298.2±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-011  (Modified Grain method)
    Subcooled liquid VP: 9.83E-009 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):  11.4
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.51 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 :   1.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.303E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -9.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6902
   Biowin2 (Non-Linear Model)     :   0.3805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9439  (months      )
   Biowin4 (Primary Survey Model) :   3.1080  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1636
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7825
 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):  1.31E-006 Pa (9.83E-009 mm Hg)
  Log Koa (Koawin est  ): 12.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29 
       Octanol/air (Koa) model:  0.429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.5374 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.336E+006
      Log Koc:  6.126 

 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 = 1.709 (BCF = 51.15)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.881E+007  hours   (2.451E+006 days)
    Half-Life from Model Lake : 6.416E+008  hours   (2.673E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.00845         0.903        1000       
   Water     11.8            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.405           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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