ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide | C27H25ClN4O3

N-(4-Chloro-2,5-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

  • Molecular FormulaC27H25ClN4O3
  • Average mass488.965 Da
  • Monoisotopic mass488.161530 Da
  • ChemSpider ID4456677

More details:

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

N-(4-Chlor-2,5-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-carboxamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-2-méthyl-4-(3-méthylphényl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide [French] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazole-3-carboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-2-methyl-4-(3-methylphenyl)- [ACD/Index Name]
727675-21-0 [RN]
MFCD05860795
N-(4-chloro-2,5-dimethoxyphenyl)[2-methyl-4-(3-methylphenyl)(1,4,5-trihydropyrimidino[1,2-a]benzimidazol-3-yl)]carboxamide

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

A3768/0159823 [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: 1.660
    Molar Refractivity: 134.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.77
    ACD/LogD (pH 5.5): 6.35
    ACD/BCF (pH 5.5): 36161.24
    ACD/KOC (pH 5.5): 56985.77
    ACD/LogD (pH 7.4): 6.52
    ACD/BCF (pH 7.4): 53288.04
    ACD/KOC (pH 7.4): 83975.55
    Polar Surface Area: 77 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 365.2±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-017  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  0.0194
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.041E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -17.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6272
   Biowin2 (Non-Linear Model)     :   0.4769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5317  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1597  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2619
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5876
 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):  4.11E-012 Pa (3.08E-014 mm Hg)
  Log Koa (Koawin est  ): 22.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E+005 
       Octanol/air (Koa) model:  1.52E+010 
   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 = 357.8650 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.520 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    :  2.196E+005
      Log Koc:  5.342 

 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 = 3.482 (BCF = 3031)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+016  hours   (5.089E+014 days)
    Half-Life from Model Lake : 1.332E+017  hours   (5.552E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       9.79e-006       0.529        1000       
   Water     2.1             4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  25.3            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

    Click to predict properties on the Chemicalize site


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