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Search term: VJFTZPHIERYXEO (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-Methyl-N-(2-{1-[2-(3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}ethyl)propanamide | C22H27N3O2

2-Methyl-N-(2-{1-[2-(3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}ethyl)propanamide

  • Molecular FormulaC22H27N3O2
  • Average mass365.469 Da
  • Monoisotopic mass365.210327 Da
  • ChemSpider ID860368

More details:






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

2-Methyl-N-(2-{1-[2-(3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}ethyl)propanamid [German] [ACD/IUPAC Name]
2-Methyl-N-(2-{1-[2-(3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}ethyl)propanamide [ACD/IUPAC Name]
2-Méthyl-N-(2-{1-[2-(3-méthylphénoxy)éthyl]-1H-benzimidazol-2-yl}éthyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-methyl-N-[2-[1-[2-(3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
2-methyl-N-(2-{1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl}ethyl)propanamide
2-methyl-N-[2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]propanamide
692747-11-8 [RN]
AC1LKLRR
AGN-PC-0JZ38M
AKOS001512783
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42697876 [DBID]
ZINC00646680 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 617.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.4±28.7 °C
    Index of Refraction: 1.585
    Molar Refractivity: 108.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 623.93
    ACD/KOC (pH 5.5): 3163.00
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 874.21
    ACD/KOC (pH 7.4): 4431.74
    Polar Surface Area: 56 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 40.9±7.0 dyne/cm
    Molar Volume: 322.5±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) =  4.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  584.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  251.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.48E-013  (Modified Grain method)
        Subcooled liquid VP: 1.91E-010 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):  0.745
           log Kow used: 4.48 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.84926 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.27E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.183E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.48  (KowWin est)
      Log Kaw used:  -11.758  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.238
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0250
       Biowin2 (Non-Linear Model)     :   0.9804
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1295  (months      )
       Biowin4 (Primary Survey Model) :   3.4659  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0966
       Biowin6 (MITI Non-Linear Model):   0.0309
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0578
     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):  2.55E-008 Pa (1.91E-010 mm Hg)
      Log Koa (Koawin est  ): 16.238
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  118 
           Octanol/air (Koa) model:  4.25E+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 = 169.8805 E-12 cm3/molecule-sec
          Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.756 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    :  1.034E+005
          Log Koc:  5.014 
    
     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 = 2.750 (BCF = 561.9)
           log Kow used: 4.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.621E+010  hours   (1.092E+009 days)
        Half-Life from Model Lake :  2.86E+011  hours   (1.192E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              54.97  percent
        Total biodegradation:        0.51  percent
        Total sludge adsorption:    54.46  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       0.00144         1.51         1000       
       Water     7.87            1.44e+003    1000       
       Soil      84.7            2.88e+003    1000       
       Sediment  7.42            1.3e+004     0          
         Persistence Time: 3.01e+003 hr
    
    
    
    
                        

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