ChemSpider 2D Image | N-[2-(1H-Benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide | C16H17N3O2S

N-[2-(1H-Benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID682038

More details:






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

Benzenesulfonamide, N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl- [ACD/Index Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)éthyl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
(2-benzimidazol-2-ylethyl)[(4-methylphenyl)sulfonyl]amine
64988-35-8 [RN]
N-[2-(1H-Benzoimidazol-2-yl)-ethyl]-4-methyl-benzenesulfonamide

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

BAS 00347829 [DBID]
EU-0078977 [DBID]
ZINC00273085 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 576.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.4±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 87.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 30.57
    ACD/KOC (pH 5.5): 312.83
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 72.86
    ACD/KOC (pH 7.4): 745.62
    Polar Surface Area: 83 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 60.0±3.0 dyne/cm
    Molar Volume: 239.2±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) =  2.82
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  556.51  (Adapted Stein & Brown method)
        Melting Pt (deg C):  239.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.82E-012  (Modified Grain method)
        Subcooled liquid VP: 9.9E-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):  38.65
           log Kow used: 2.82 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.004 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.46E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.175E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.82  (KowWin est)
      Log Kaw used:  -9.516  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.336
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7067
       Biowin2 (Non-Linear Model)     :   0.4217
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3525  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2556  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1252
       Biowin6 (MITI Non-Linear Model):   0.0067
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3949
     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):  1.32E-007 Pa (9.9E-010 mm Hg)
      Log Koa (Koawin est  ): 12.336
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  22.7 
           Octanol/air (Koa) model:  0.532 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.977 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 102.5117 E-12 cm3/molecule-sec
          Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.252 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.74E+004
          Log Koc:  4.240 
    
     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 = 1.474 (BCF = 29.82)
           log Kow used: 2.82 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.394E+008  hours   (5.807E+006 days)
        Half-Life from Model Lake : 1.521E+009  hours   (6.335E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.42  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.31  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       0.0451          2.5          1000       
       Water     16.3            900          1000       
       Soil      83.4            1.8e+003     1000       
       Sediment  0.251           8.1e+003     0          
         Persistence Time: 1.35e+003 hr
    
    
    
    
                        

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