ChemSpider 2D Image | 4-(4-Acetamidophenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide | C26H23N5O2

4-(4-Acetamidophenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

  • Molecular FormulaC26H23N5O2
  • Average mass437.493 Da
  • Monoisotopic mass437.185181 Da
  • ChemSpider ID2909726

More details:

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

4-(4-Acetamidophenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-carboxamid [German] [ACD/IUPAC Name]
4-(4-Acetamidophenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide [ACD/IUPAC Name]
4-(4-Acétamidophényl)-2-méthyl-N-phényl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide [French] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazole-3-carboxamide, 4-[4-(acetylamino)phenyl]-1,4-dihydro-2-methyl-N-phenyl- [ACD/Index Name]
4-[4-(acetylamino)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
MFCD03820785
N-{4-[2-methyl-3-(N-phenylcarbamoyl)-1,4,5-trihydropyrimidino[1,2-a]benzimidazol-4-yl]phenyl}acetamide

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

A3269/0139007 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.695
    Molar Refractivity: 127.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 477.60
    ACD/KOC (pH 5.5): 2560.58
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 716.99
    ACD/KOC (pH 7.4): 3844.00
    Polar Surface Area: 88 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 330.6±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  769.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-019  (Modified Grain method)
    Subcooled liquid VP: 2.27E-015 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):  1.127
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.192E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -17.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8539
   Biowin2 (Non-Linear Model)     :   0.8880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0110  (months      )
   Biowin4 (Primary Survey Model) :   3.5239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3960
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7260
 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):  3.03E-013 Pa (2.27E-015 mm Hg)
  Log Koa (Koawin est  ): 21.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+006 
       Octanol/air (Koa) model:  5.04E+008 
   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 = 282.8777 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.224 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.185E+005
      Log Koc:  5.339 

 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 = 2.185 (BCF = 153.2)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.828E+016  hours   (7.616E+014 days)
    Half-Life from Model Lake : 1.994E+017  hours   (8.308E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.000357        0.626        1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.44            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement