ChemSpider 2D Image | 4-Methyl-N-(2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenyl)benzenesulfonamide | C24H26N4O2S

4-Methyl-N-(2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenyl)benzenesulfonamide

  • Molecular FormulaC24H26N4O2S
  • Average mass434.554 Da
  • Monoisotopic mass434.177643 Da
  • ChemSpider ID974009

More details:

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

4-Methyl-N-(2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenyl)benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-(2-{[(1-propyl-1H-benzimidazol-2-yl)amino]méthyl}phényl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-(2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methyl-N-[2-[[(1-propyl-1H-benzimidazol-2-yl)amino]methyl]phenyl]- [ACD/Index Name]
370572-42-2 [RN]
4-methyl-N-(2-{[(1-propyl-1,3-benzodiazol-2-yl)amino]methyl}phenyl)benzenesulfonamide
4-methyl-N-(2-{[(1-propyl-1H-1,3-benzodiazol-2-yl)amino]methyl}phenyl)benzene-1-sulfonamide
4-methyl-N-[2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide
4-Methyl-N-{2-[(1-propyl-1H-benzoimidazol-2-ylamino)-methyl]-phenyl}-benzenesulfonamide

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

BAS 03020320 [DBID]
MLS000547679 [DBID]
SMR000172184 [DBID]
ZINC00892345 [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: 636.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 338.8±34.3 °C
    Index of Refraction: 1.640
    Molar Refractivity: 125.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 342.19
    ACD/KOC (pH 5.5): 1056.14
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4008.92
    ACD/KOC (pH 7.4): 12373.28
    Polar Surface Area: 84 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 348.1±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-015  (Modified Grain method)
    Subcooled liquid VP: 4.52E-012 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):  0.03406
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -11.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3616
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0290  (months      )
   Biowin4 (Primary Survey Model) :   3.0439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5547
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9936
 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):  6.03E-010 Pa (4.52E-012 mm Hg)
  Log Koa (Koawin est  ): 17.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98E+003 
       Octanol/air (Koa) model:  5.18E+004 
   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 = 264.3463 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.133 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    :  6.605E+005
      Log Koc:  5.820 

 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 = 3.572 (BCF = 3733)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.962E+010  hours   (1.234E+009 days)
    Half-Life from Model Lake : 3.232E+011  hours   (1.347E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.0113          0.971        1000       
   Water     4.8             1.44e+003    1000       
   Soil      50              2.88e+003    1000       
   Sediment  45.2            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

    Click to predict properties on the Chemicalize site


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