ChemSpider 2D Image | N-(3-{[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]carbamoyl}phenyl)-2-furamide | C26H20N4O3

N-(3-{[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]carbamoyl}phenyl)-2-furamide

  • Molecular FormulaC26H20N4O3
  • Average mass436.462 Da
  • Monoisotopic mass436.153534 Da
  • ChemSpider ID1050581

More details:

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

2-Furancarboxamide, N-[3-[[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]amino]carbonyl]phenyl]- [ACD/Index Name]
N-(3-{[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]carbamoyl}phenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(3-{[5-(1H-Benzimidazol-2-yl)-2-methylphenyl]carbamoyl}phenyl)-2-furamide [ACD/IUPAC Name]
N-(3-{[5-(1H-Benzimidazol-2-yl)-2-méthylphényl]carbamoyl}phényl)-2-furamide [French] [ACD/IUPAC Name]
831208-72-1 [RN]
Furan-2-carboxylic acid {3-[5-(1H-benzoimidazol-2-yl)-2-methyl-phenylcarbamoyl]-phenyl}-amide
MFCD06092043
N-(3-{[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamoyl}phenyl)furan-2-carboxamide
N-[3-({[5-(1H-benzimidazol-2-yl)-2-methylphenyl]amino}carbonyl)phenyl]-2-furamide
N-[3-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamoyl]phenyl]furan-2-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: 1.737
    Molar Refractivity: 127.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 363.70
    ACD/KOC (pH 5.5): 2063.26
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 586.82
    ACD/KOC (pH 7.4): 3329.04
    Polar Surface Area: 100 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 67.5±3.0 dyne/cm
    Molar Volume: 317.2±3.0 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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  807.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-020  (Modified Grain method)
    Subcooled liquid VP: 2.06E-016 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):  1.794
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -15.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0147
   Biowin2 (Non-Linear Model)     :   0.9411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0514  (months      )
   Biowin4 (Primary Survey Model) :   3.5603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1766
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0075
 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):  2.75E-014 Pa (2.06E-016 mm Hg)
  Log Koa (Koawin est  ): 19.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+008 
       Octanol/air (Koa) model:  7.85E+006 
   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 = 131.2720 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.054E+005
      Log Koc:  5.023 

 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 = 2.009 (BCF = 102.1)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.835E+014  hours   (2.014E+013 days)
    Half-Life from Model Lake : 5.274E+015  hours   (2.198E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0385          1.96         1000       
   Water     12.7            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement