ChemSpider 2D Image | N,2-Dimethyl-4-[5-(2-methyl-3-nitrophenyl)-2-furyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide | C24H21N5O4

N,2-Dimethyl-4-[5-(2-methyl-3-nitrophenyl)-2-furyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

  • Molecular FormulaC24H21N5O4
  • Average mass443.455 Da
  • Monoisotopic mass443.159363 Da
  • ChemSpider ID4333556

More details:

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

N,2-Dimethyl-4-[5-(2-methyl-3-nitrophenyl)-2-furyl]-1,4-dihydropyrimido[1,2-a]benzimidazol-3-carboxamid [German] [ACD/IUPAC Name]
N,2-Dimethyl-4-[5-(2-methyl-3-nitrophenyl)-2-furyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide [ACD/IUPAC Name]
N,2-Diméthyl-4-[5-(2-méthyl-3-nitrophényl)-2-furyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide [French] [ACD/IUPAC Name]
N,2-dimethyl-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
Pyrimido[1,2-a]benzimidazole-3-carboxamide, 1,4-dihydro-N,2-dimethyl-4-[5-(2-methyl-3-nitrophenyl)-2-furanyl]- [ACD/Index Name]
MFCD05618140
N-methyl{2-methyl-4-[5-(2-methyl-3-nitrophenyl)(2-furyl)](1,4,5-trihydropyrimidino[1,2-a]benzimidazol-3-yl)}carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.716
    Molar Refractivity: 120.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 722.04
    ACD/KOC (pH 5.5): 3644.55
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 889.53
    ACD/KOC (pH 7.4): 4489.98
    Polar Surface Area: 118 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 307.4±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-017  (Modified Grain method)
    Subcooled liquid VP: 4.15E-014 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):  0.1304
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.755E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -17.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2625
   Biowin2 (Non-Linear Model)     :   0.0117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7856  (months      )
   Biowin4 (Primary Survey Model) :   3.1281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7193
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5804
 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):  5.53E-012 Pa (4.15E-014 mm Hg)
  Log Koa (Koawin est  ): 22.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E+005 
       Octanol/air (Koa) model:  2.68E+009 
   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 = 294.2055 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.176 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.642E+006
      Log Koc:  6.422 

 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 = 2.644 (BCF = 440.9)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.516E+016  hours   (1.048E+015 days)
    Half-Life from Model Lake : 2.745E+017  hours   (1.144E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       1.19e-005       0.707        1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.43            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


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