ChemSpider 2D Image | 4-(Dibenzo[b,d]furan-2-yl)-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide | C25H20N4O2

4-(Dibenzo[b,d]furan-2-yl)-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

  • Molecular FormulaC25H20N4O2
  • Average mass408.452 Da
  • Monoisotopic mass408.158630 Da
  • ChemSpider ID4056112

More details:






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

4-(Dibenzo[b,d]furan-2-yl)-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-carboxamid [German] [ACD/IUPAC Name]
4-(Dibenzo[b,d]furan-2-yl)-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide [ACD/IUPAC Name]
4-(Dibenzo[b,d]furan-2-yl)-N,2-diméthyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide [French] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazole-3-carboxamide, 4-(2-dibenzofuranyl)-1,4-dihydro-N,2-dimethyl- [ACD/Index Name]
(4-dibenzo[b,d]furan-2-yl-2-methyl(1,4,5-trihydropyrimidino[1,2-a]benzimidazol-3-yl))-N-methylcarboxamide
4-dibenzo[b,d]furan-2-yl-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
4-dibenzofuran-2-yl-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
704872-13-9 [RN]
C25H20N4O2
MFCD05857666

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

A3678/0155983 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.742
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3330.63
ACD/KOC (pH 5.5): 10671.11
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4397.69
ACD/KOC (pH 7.4): 14089.89
Polar Surface Area: 72 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 290.6±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-016  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  0.01375
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.700E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -16.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6614
   Biowin2 (Non-Linear Model)     :   0.5600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0492  (months      )
   Biowin4 (Primary Survey Model) :   3.4326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2574
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0074
 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):  3.36E-011 Pa (2.52E-013 mm Hg)
  Log Koa (Koawin est  ): 21.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E+004 
       Octanol/air (Koa) model:  4.26E+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 = 242.7851 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   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    :  4.523E+006
      Log Koc:  6.655 

 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 = 3.074 (BCF = 1185)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+015  hours   (4.402E+013 days)
    Half-Life from Model Lake : 1.153E+016  hours   (4.802E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       3.67e-005       0.823        1000       
   Water     6.53            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.39e+003 hr




                    

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