Found 1184 results

Search term: MF = 'C_{26}H_{23}FN_{4}O_{3}'
ChemSpider 2D Image | N-(2,4-Dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide | C26H23FN4O3

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

  • Molecular FormulaC26H23FN4O3
  • Average mass458.484 Da
  • Monoisotopic mass458.175415 Da
  • ChemSpider ID4461576

More details:

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

N-(2,4-Dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-4-(4-fluorophényl)-2-méthyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide [French] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-4-(4-fluorphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-carboxamid [German] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazole-3-carboxamide, N-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,4-dihydro-2-methyl- [ACD/Index Name]
889963-84-2 [RN]
MFCD06618220
N-(2,4-dimethoxyphenyl)[4-(4-fluorophenyl)-2-methyl(1,4,5-trihydropyrimidino[1,2-a]benzimidazol-3-yl)]carboxamide

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

A3942/0167883 [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: 1.652
    Molar Refractivity: 125.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3459.77
    ACD/KOC (pH 5.5): 10837.29
    ACD/LogD (pH 7.4): 5.14
    ACD/BCF (pH 7.4): 4758.08
    ACD/KOC (pH 7.4): 14904.11
    Polar Surface Area: 77 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 343.6±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-016  (Modified Grain method)
    Subcooled liquid VP: 2.37E-013 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):  0.213
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.183E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -17.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0405
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4736  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1932
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9089
 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):  3.16E-011 Pa (2.37E-013 mm Hg)
  Log Koa (Koawin est  ): 21.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E+004 
       Octanol/air (Koa) model:  1.09E+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 = 426.8352 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.042 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
   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    :  2.693E+005
      Log Koc:  5.430 

 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 = 2.718 (BCF = 522.7)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.302E+015  hours   (3.459E+014 days)
    Half-Life from Model Lake : 9.057E+016  hours   (3.774E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       2.1e-006        0.518        1000       
   Water     3.64            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  4.79            3.89e+004    0          
     Persistence Time: 8.51e+003 hr

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