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ChemSpider 2D Image | N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(3,5-dimethylphenoxy)acetamide | C19H21N3O2

N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(3,5-dimethylphenoxy)acetamide

  • Molecular FormulaC19H21N3O2
  • Average mass323.389 Da
  • Monoisotopic mass323.163391 Da
  • ChemSpider ID584150

More details:






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

Acetamide, N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3,5-dimethylphenoxy)- [ACD/Index Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(3,5-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(3,5-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)éthyl]-2-(3,5-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
303971-73-5 [RN]
N-(2-benzimidazol-2-ylethyl)-2-(3,5-dimethylphenoxy)acetamide
N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(3,5-dimethylphenoxy)acetamide
N-[2-(1H-Benzoimidazol-2-yl)-ethyl]-2-(3,5-dimethyl-phenoxy)-acetamide

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

BAS 00578950 [DBID]
EU-0002103 [DBID]
NCGC00098234-01 [DBID]
ZINC00032015 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 650.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 347.1±31.5 °C
    Index of Refraction: 1.627
    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: 3.53
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 54.69
    ACD/KOC (pH 5.5): 465.59
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 138.99
    ACD/KOC (pH 7.4): 1183.29
    Polar Surface Area: 67 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 267.8±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) =  3.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  595.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  257.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.78E-013  (Modified Grain method)
        Subcooled liquid VP: 9.54E-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):  8.028
           log Kow used: 3.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11.446 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.68E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.474E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.57  (KowWin est)
      Log Kaw used:  -12.564  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.134
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0997
       Biowin2 (Non-Linear Model)     :   0.9939
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1476  (months      )
       Biowin4 (Primary Survey Model) :   3.4581  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2555
       Biowin6 (MITI Non-Linear Model):   0.0823
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0351
     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):  1.27E-008 Pa (9.54E-011 mm Hg)
      Log Koa (Koawin est  ): 16.134
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  236 
           Octanol/air (Koa) model:  3.34E+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 = 251.9134 E-12 cm3/molecule-sec
          Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.510 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    :  1.764E+004
          Log Koc:  4.246 
    
     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 = 2.047 (BCF = 111.5)
           log Kow used: 3.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.576E+011  hours   (6.567E+009 days)
        Half-Life from Model Lake : 1.719E+012  hours   (7.164E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.72  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    14.53  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       0.000513        1.02         1000       
       Water     9.17            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  0.942           1.3e+004     0          
         Persistence Time: 2.81e+003 hr
    
    
    
    
                        

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