ChemSpider 2D Image | N-{2-[(4-Isobutyryl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-4-methylbenzenesulfonamide | C24H31N5O3S

N-{2-[(4-Isobutyryl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-4-methylbenzenesulfonamide

  • Molecular FormulaC24H31N5O3S
  • Average mass469.600 Da
  • Monoisotopic mass469.214752 Da
  • ChemSpider ID17481813

More details:

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

Benzenesulfonamide, 4-methyl-N-[1-methyl-2-[[4-(2-methyl-1-oxopropyl)-1-piperazinyl]methyl]-1H-benzimidazol-5-yl]- [ACD/Index Name]
N-{2-[(4-Isobutyryl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-{2-[(4-Isobutyryl-1-pipérazinyl)méthyl]-1-méthyl-1H-benzimidazol-5-yl}-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-{2-[(4-Isobutyryl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-{2-[(4-Isobutyrylpiperazin-1-yl)methyl]-1-methyl-1H-benzimidazol-5-yl}-4-methylbenzenesulfonamide
4-methyl-N-(1-methyl-2-{[4-(2-methylpropanoyl)piperazin-1-yl]methyl}-1H-benzimidazol-5-yl)benzenesulfonamide
4-methyl-N-[1-methyl-2-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]benzimidazol-5-yl]benzenesulfonamide
921151-69-1 [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: 684.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.4±3.0 kJ/mol
    Flash Point: 367.7±34.3 °C
    Index of Refraction: 1.646
    Molar Refractivity: 130.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 27.59
    ACD/KOC (pH 5.5): 293.45
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 57.03
    ACD/KOC (pH 7.4): 606.57
    Polar Surface Area: 96 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 360.4±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-016  (Modified Grain method)
    Subcooled liquid VP: 5.82E-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):  11.34
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.497 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 :   1.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.991E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -17.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5835
   Biowin2 (Non-Linear Model)     :   0.0682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7775  (months      )
   Biowin4 (Primary Survey Model) :   3.0191  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5704
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7384
 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):  7.76E-011 Pa (5.82E-013 mm Hg)
  Log Koa (Koawin est  ): 19.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E+004 
       Octanol/air (Koa) model:  8.53E+006 
   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 = 324.3506 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.743 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    :  4.365E+005
      Log Koc:  5.640 

 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 = 1.098 (BCF = 12.54)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.239E+015  hours   (3.433E+014 days)
    Half-Life from Model Lake : 8.988E+016  hours   (3.745E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       3.19e-006       0.792        1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

    Click to predict properties on the Chemicalize site


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