ChemSpider 2D Image | N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(4-chloro-2-methylphenoxy)acetamide | C18H18ClN3O2

N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(4-chloro-2-methylphenoxy)acetamide

  • Molecular FormulaC18H18ClN3O2
  • Average mass343.807 Da
  • Monoisotopic mass343.108765 Da
  • ChemSpider ID2162220

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

Acetamide, N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-chloro-2-methylphenoxy)- [ACD/Index Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(4-chlor-2-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(4-chloro-2-methylphenoxy)acetamide [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)éthyl]-2-(4-chloro-2-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
303118-79-8 [RN]
6146-33-4 [RN]
AC1MF2UN
AGN-PC-0KMFD8
MolPort-000-652-908
N-(2-benzimidazol-2-ylethyl)-2-(4-chloro-2-methylphenoxy)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01911407 [DBID]
BIM-0001596.P001 [DBID]
CBMicro_001434 [DBID]
EU-0071707 [DBID]
ZINC04135388 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 657.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 351.4±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 80.43
    ACD/KOC (pH 5.5): 614.40
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 203.51
    ACD/KOC (pH 7.4): 1554.68
    Polar Surface Area: 67 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 263.5±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) =  3.66
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  602.80  (Adapted Stein & Brown method)
        Melting Pt (deg C):  260.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.65E-013  (Modified Grain method)
        Subcooled liquid VP: 6.23E-011 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):  5.006
           log Kow used: 3.66 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.2926 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.49E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.491E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.66  (KowWin est)
      Log Kaw used:  -12.736  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.396
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8528
       Biowin2 (Non-Linear Model)     :   0.9007
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9708  (months      )
       Biowin4 (Primary Survey Model) :   3.3318  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1594
       Biowin6 (MITI Non-Linear Model):   0.0285
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0656
     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):  8.31E-009 Pa (6.23E-011 mm Hg)
      Log Koa (Koawin est  ): 16.396
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  361 
           Octanol/air (Koa) model:  6.11E+003 
       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 = 112.9192 E-12 cm3/molecule-sec
          Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.137 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    :  1.8E+004
          Log Koc:  4.255 
    
     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 = 2.122 (BCF = 132.4)
           log Kow used: 3.66 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.418E+011  hours   (1.007E+010 days)
        Half-Life from Model Lake : 2.638E+012  hours   (1.099E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              17.21  percent
        Total biodegradation:        0.22  percent
        Total sludge adsorption:    17.00  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       0.000541        2.27         1000       
       Water     8.98            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  1.16            1.3e+004     0          
         Persistence Time: 2.84e+003 hr
    
    
    
    
                        

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