ChemSpider 2D Image | N-[2-(5-{[(4-Chlorophenoxy)acetyl]amino}-1-methyl-1H-benzimidazol-2-yl)ethyl]benzamide | C25H23ClN4O3

N-[2-(5-{[(4-Chlorophenoxy)acetyl]amino}-1-methyl-1H-benzimidazol-2-yl)ethyl]benzamide

  • Molecular FormulaC25H23ClN4O3
  • Average mass462.928 Da
  • Monoisotopic mass462.145874 Da
  • ChemSpider ID4077957

More details:

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

Benzamide, N-[2-[5-[[2-(4-chlorophenoxy)acetyl]amino]-1-methyl-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-[2-(5-{[(4-Chlorophenoxy)acetyl]amino}-1-methyl-1H-benzimidazol-2-yl)ethyl]benzamide [ACD/IUPAC Name]
N-[2-(5-{[(4-Chlorphenoxy)acetyl]amino}-1-methyl-1H-benzimidazol-2-yl)ethyl]benzamid [German] [ACD/IUPAC Name]
N-[2-(5-{[2-(4-Chlorophénoxy)acétyl]amino}-1-méthyl-1H-benzimidazol-2-yl)éthyl]benzamide [French] [ACD/IUPAC Name]
879767-83-6 [RN]
N-(2-{5-[2-(4-Chloro-phenoxy)-acetylamino]-1-methyl-1H-benzoimidazol-2-yl}-ethyl)-benzamide
N-[2-[5-[[2-(4-chlorophenoxy)acetyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 802.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 116.7±3.0 kJ/mol
    Flash Point: 439.2±32.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 128.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 479.72
    ACD/KOC (pH 5.5): 2594.16
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 696.03
    ACD/KOC (pH 7.4): 3763.91
    Polar Surface Area: 85 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 355.0±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):  755.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-018  (Modified Grain method)
    Subcooled liquid VP: 5.36E-015 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):  0.1264
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.626E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -14.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0797
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7502  (months      )
   Biowin4 (Primary Survey Model) :   3.4388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0683
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6003
 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):  7.15E-013 Pa (5.36E-015 mm Hg)
  Log Koa (Koawin est  ): 19.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E+006 
       Octanol/air (Koa) model:  8.99E+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 = 138.1468 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 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    :  2.413E+005
      Log Koc:  5.383 

 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 = 2.897 (BCF = 789.4)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.038E+013  hours   (1.682E+012 days)
    Half-Life from Model Lake : 4.405E+014  hours   (1.835E+013 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       0.0245          1.86         1000       
   Water     9.29            1.44e+003    1000       
   Soil      77.1            2.88e+003    1000       
   Sediment  13.6            1.3e+004     0          
     Persistence Time: 2.34e+003 hr

    Click to predict properties on the Chemicalize site


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