ChemSpider 2D Image | Ethyl 2-methyl-4-(4-pyridinyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate | C19H18N4O2

Ethyl 2-methyl-4-(4-pyridinyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

  • Molecular FormulaC19H18N4O2
  • Average mass334.372 Da
  • Monoisotopic mass334.142975 Da
  • ChemSpider ID580356

More details:

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

2-Méthyl-4-(4-pyridinyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-methyl-4-(4-pyridinyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-methyl-4-(4-pyridinyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-carboxylat [German] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazole-3-carboxylic acid, 1,4-dihydro-2-methyl-4-(4-pyridinyl)-, ethyl ester [ACD/Index Name]
pyrimido[1,2-a]benzimidazole-3-carboxylic acid, 4,10-dihydro-2-methyl-4-(4-pyridinyl)-, ethyl ester
2-Methyl-4-pyridin-4-yl-1,4-dihydro-benzo[4,5]imidazo[1,2-a]pyrimidine-3-carboxylic acid ethyl ester
2-Methyl-4-pyridin-4-yl-4,10-dihydro-benzo[4,5]imidazo[1,2-a]pyrimidine-3-carboxylic acid ethyl ester
727405-62-1 [RN]
ethyl 11-methyl-13-(pyridin-4-yl)-1,8,10-triazatricyclo[7.4.0.02,?]trideca-2,4,6,8,11-pentaene-12-carboxylate
ethyl 2-methyl-4-(4-pyridyl)-1,4,5-trihydropyrimidino[1,2-a]benzimidazole-3-carboxylate
More...

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

A3927/0167155 [DBID]
MLS000080678 [DBID]
SMR000035822 [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: 530.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.5±32.9 °C
    Index of Refraction: 1.679
    Molar Refractivity: 94.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 131.04
    ACD/KOC (pH 5.5): 1022.89
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 191.33
    ACD/KOC (pH 7.4): 1493.56
    Polar Surface Area: 69 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 251.3±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-011  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  274.8
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2082.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.957E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -13.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3742
   Biowin2 (Non-Linear Model)     :   0.2306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0239
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5077
 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-007 Pa (6.7E-009 mm Hg)
  Log Koa (Koawin est  ): 16.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36 
       Octanol/air (Koa) model:  5.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.7155 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.551E+004
      Log Koc:  4.407 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.777 (BCF = 59.8)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.883E+011  hours   (2.451E+010 days)
    Half-Life from Model Lake : 6.417E+012  hours   (2.674E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       2.69e-006       0.723        1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.457           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement