ChemSpider 2D Image | N-[4-(1H-Benzimidazol-2-yl)phenyl]-3-(2,5-dioxo-1-pyrrolidinyl)benzamide | C24H18N4O3

N-[4-(1H-Benzimidazol-2-yl)phenyl]-3-(2,5-dioxo-1-pyrrolidinyl)benzamide

  • Molecular FormulaC24H18N4O3
  • Average mass410.425 Da
  • Monoisotopic mass410.137878 Da
  • ChemSpider ID3454191

More details:

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

Benzamide, N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,5-dioxo-1-pyrrolidinyl)- [ACD/Index Name]
N-[4-(1H-Benzimidazol-2-yl)phenyl]-3-(2,5-dioxo-1-pyrrolidinyl)benzamid [German] [ACD/IUPAC Name]
N-[4-(1H-Benzimidazol-2-yl)phenyl]-3-(2,5-dioxo-1-pyrrolidinyl)benzamide [ACD/IUPAC Name]
N-[4-(1H-Benzimidazol-2-yl)phényl]-3-(2,5-dioxo-1-pyrrolidinyl)benzamide [French] [ACD/IUPAC Name]
477485-66-8 [RN]
N-(4-(1H-benzo[d]imidazol-2-yl)phenyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide

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

EU-0039618 [DBID]
MLS000723016 [DBID]
SMR000236379 [DBID]
ZINC04134635 [DBID]

    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: 1.745
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 4.75
    ACD/KOC (pH 5.5): 91.33
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 7.98
    ACD/KOC (pH 7.4): 153.57
    Polar Surface Area: 95 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 77.4±3.0 dyne/cm
    Molar Volume: 286.8±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  822.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-020  (Modified Grain method)
    Subcooled liquid VP: 7.66E-017 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):  66.61
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.082753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -17.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7623
   Biowin2 (Non-Linear Model)     :   0.4680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2380  (months      )
   Biowin4 (Primary Survey Model) :   3.4610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2442
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1170
 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):  1.02E-014 Pa (7.66E-017 mm Hg)
  Log Koa (Koawin est  ): 19.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94E+008 
       Octanol/air (Koa) model:  2.87E+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 =  80.1415 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.602 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    :  1.195E+004
      Log Koc:  4.078 

 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 = 0.741 (BCF = 5.503)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.653E+015  hours   (3.189E+014 days)
    Half-Life from Model Lake : 8.348E+016  hours   (3.478E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.032           3.2          1000       
   Water     27.6            1.44e+003    1000       
   Soil      72.3            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.53e+003 hr

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