ChemSpider 2D Image | Methyl 4-{3-[(2,4-dimethylphenyl)carbamoyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl}benzoate | C28H26N4O3

Methyl 4-{3-[(2,4-dimethylphenyl)carbamoyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl}benzoate

  • Molecular FormulaC28H26N4O3
  • Average mass466.531 Da
  • Monoisotopic mass466.200500 Da
  • ChemSpider ID4465429

More details:






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

4-{3-[(2,4-Diméthylphényl)carbamoyl]-2-méthyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-[[(2,4-dimethylphenyl)amino]carbonyl]-1,4-dihydro-2-methylpyrimido[1,2-a]benzimidazol-4-yl]-, methyl ester [ACD/Index Name]
Methyl 4-{3-[(2,4-dimethylphenyl)carbamoyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl}benzoate [ACD/IUPAC Name]
Methyl-4-{3-[(2,4-dimethylphenyl)carbamoyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl}benzoat [German] [ACD/IUPAC Name]
methyl 4-(3-{[(2,4-dimethylphenyl)amino]carbonyl}-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl)benzoate
methyl 4-{3-[N-(2,4-dimethylphenyl)carbamoyl]-2-methyl-1,4,5-trihydropyrimidino[1,2-a]benzimidazol-4-yl}benzoate
MFCD07065487

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

A4074/0173580 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.663
Molar Refractivity: 134.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 11701.68
ACD/KOC (pH 5.5): 26333.75
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 15245.03
ACD/KOC (pH 7.4): 34307.79
Polar Surface Area: 85 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 362.7±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-017  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  0.06202
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -16.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7854
   Biowin2 (Non-Linear Model)     :   0.9170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9695  (months      )
   Biowin4 (Primary Survey Model) :   3.3636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1988
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7571
 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):  5.61E-012 Pa (4.21E-014 mm Hg)
  Log Koa (Koawin est  ): 21.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E+005 
       Octanol/air (Koa) model:  2.12E+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 = 291.2550 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.441 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    :  1.989E+005
      Log Koc:  5.299 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.238E-002  L/mol-sec
  Kb Half-Life at pH 8:     358.494  days   
  Kb Half-Life at pH 7:       9.815  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.155 (BCF = 1430)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.361E+015  hours   (1.817E+014 days)
    Half-Life from Model Lake : 4.757E+016  hours   (1.982E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       5.96e-005       0.613        1000       
   Water     6.13            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  19.1            1.3e+004     0          
     Persistence Time: 3.5e+003 hr




                    

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