ChemSpider 2D Image | 2-(Benzoylamino)-N-(1-methyl-1H-benzimidazol-2-yl)benzamide | C22H18N4O2

2-(Benzoylamino)-N-(1-methyl-1H-benzimidazol-2-yl)benzamide

  • Molecular FormulaC22H18N4O2
  • Average mass370.404 Da
  • Monoisotopic mass370.142975 Da
  • ChemSpider ID3050724

More details:

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

2-(Benzoylamino)-N-(1-methyl-1H-benzimidazol-2-yl)benzamid [German] [ACD/IUPAC Name]
2-(Benzoylamino)-N-(1-methyl-1H-benzimidazol-2-yl)benzamide [ACD/IUPAC Name]
2-(Benzoylamino)-N-(1-méthyl-1H-benzimidazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-(benzoylamino)-N-(1-methyl-1H-benzimidazol-2-yl)- [ACD/Index Name]
2-benzamido-N-(1-methylbenzimidazol-2-yl)benzamide
2-Benzoylamino-N-(1-methyl-1H-benzoimidazol-2-yl)-benzamide
364740-72-7 [RN]
N-(1-methyl-1H-benzimidazol-2-yl)-2-[(phenylcarbonyl)amino]benzamide

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

ChemDiv3_001423 [DBID]
ZINC04663353 [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: 1.667
    Molar Refractivity: 108.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 374.26
    ACD/KOC (pH 5.5): 2212.02
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 509.70
    ACD/KOC (pH 7.4): 3012.47
    Polar Surface Area: 76 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 291.1±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-016  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  0.4741
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.632E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -13.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1196
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0293
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4016
 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):  4.16E-011 Pa (3.12E-013 mm Hg)
  Log Koa (Koawin est  ): 18.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E+004 
       Octanol/air (Koa) model:  4.41E+005 
   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 = 213.2323 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5361
      Log Koc:  3.729 

 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 = 2.900 (BCF = 793.4)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.769E+012  hours   (7.371E+010 days)
    Half-Life from Model Lake :  1.93E+013  hours   (8.041E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0167          1.2          1000       
   Water     11.2            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement