ChemSpider 2D Image | 3-(4-Methylbenzyl)-1H-benzimidazol-3-ium-2-sulfonate | C15H14N2O3S

3-(4-Methylbenzyl)-1H-benzimidazol-3-ium-2-sulfonate

  • Molecular FormulaC15H14N2O3S
  • Average mass302.348 Da
  • Monoisotopic mass302.072510 Da
  • ChemSpider ID1542965

More details:

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

1H-Benzimidazolium, 3-[(4-methylphenyl)methyl]-2-sulfo-, inner salt [ACD/Index Name]
3-(4-Methylbenzyl)-1H-benzimidazol-3-ium-2-sulfonat [German] [ACD/IUPAC Name]
3-(4-Methylbenzyl)-1H-benzimidazol-3-ium-2-sulfonate [ACD/IUPAC Name]
3-(4-Méthylbenzyl)-1H-benzimidazol-3-ium-2-sulfonate [French] [ACD/IUPAC Name]
1-(4-methylbenzyl)-1H-benzimidazol-3-ium-2-sulfonate
1-(4-methylbenzyl)-1H-benzo[d]imidazole-2-sulfonic acid
1-(4-Methyl-benzyl)-1H-benzoimidazole-2-sulfonic acid
1-[(4-methylphenyl)methyl]-1,3-benzodiazole-2-sulfonic acid
1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazole-2-sulfonic acid
1-[(4-methylphenyl)methyl]benzimidazole-2-sulfonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10319507 [DBID]
MLS000551641 [DBID]
SMR000145566 [DBID]

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 85 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-014  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  2112
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.784E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -10.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4345
   Biowin2 (Non-Linear Model)     :   0.1498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1137
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6833
 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):  1.97E-009 Pa (1.48E-011 mm Hg)
  Log Koa (Koawin est  ): 11.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  0.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1082 E-12 cm3/molecule-sec
      Half-Life =     0.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.496 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    :  887.6
      Log Koc:  2.948 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.132E+009  hours   (1.305E+008 days)
    Half-Life from Model Lake : 3.417E+010  hours   (1.424E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.223           17           1000       
   Water     43.3            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 911 hr

    Click to predict properties on the Chemicalize site


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