ChemSpider 2D Image | 4-Methyl-N-(1-methyl-2-{2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-1H-benzimidazol-5-yl)benzenesulfonamide | C26H30N6O2S

4-Methyl-N-(1-methyl-2-{2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-1H-benzimidazol-5-yl)benzenesulfonamide

  • Molecular FormulaC26H30N6O2S
  • Average mass490.620 Da
  • Monoisotopic mass490.215088 Da
  • ChemSpider ID4094571

More details:

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

4-Methyl-N-(1-methyl-2-{2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-1H-benzimidazol-5-yl)benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-(1-méthyl-2-{2-[4-(2-pyridinyl)-1-pipérazinyl]éthyl}-1H-benzimidazol-5-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-(1-methyl-2-{2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-1H-benzimidazol-5-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methyl-N-[1-methyl-2-[2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]-1H-benzimidazol-5-yl]- [ACD/Index Name]
4-methyl-N-(1-methyl-2-{2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-1H-benzimidazol-5-yl)benzenesulfonamide
4-methyl-N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]benzenesulfonamide
4-Methyl-N-{1-methyl-2-[2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-1H-benzoimidazol-5-yl}-benzenesulfonamide
902048-66-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 719.6±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.1±3.0 kJ/mol
    Flash Point: 389.0±35.7 °C
    Index of Refraction: 1.674
    Molar Refractivity: 140.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.44
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 33.53
    ACD/KOC (pH 7.4): 233.47
    Polar Surface Area: 92 Å2
    Polarizability: 55.5±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 373.1±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-016  (Modified Grain method)
    Subcooled liquid VP: 1.63E-013 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):  3.047
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.458E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -17.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0582
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2415  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4081  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7457
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7495
 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):  2.17E-011 Pa (1.63E-013 mm Hg)
  Log Koa (Koawin est  ): 21.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+005 
       Octanol/air (Koa) model:  2.66E+008 
   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 = 349.7392 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.020 Min
   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    :  2.185E+006
      Log Koc:  6.339 

 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 = 2.401 (BCF = 251.7)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.359E+015  hours   (2.233E+014 days)
    Half-Life from Model Lake : 5.846E+016  hours   (2.436E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       5.21e-006       0.734        1000       
   Water     4.02            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 8.14e+003 hr

    Click to predict properties on the Chemicalize site


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