ChemSpider 2D Image | 5-(3-Methyl-1H-3,1-benzimidazol-3-ium-2-yl)-2-thiophenesulfonate | C12H10N2O3S2

5-(3-Methyl-1H-3,1-benzimidazol-3-ium-2-yl)-2-thiophenesulfonate

  • Molecular FormulaC12H10N2O3S2
  • Average mass294.349 Da
  • Monoisotopic mass294.013275 Da
  • ChemSpider ID1539177

More details:

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

1H-3,1-Benzimidazolium, 3-methyl-2-(5-sulfo-2-thienyl)-, inner salt [ACD/Index Name]
5-(3-Methyl-1H-3,1-benzimidazol-3-ium-2-yl)-2-thiophenesulfonate [ACD/IUPAC Name]
5-(3-Méthyl-1H-3,1-benzimidazol-3-ium-2-yl)-2-thiophènesulfonate [French] [ACD/IUPAC Name]
5-(3-Methyl-1H-3,1-benzimidazol-3-ium-2-yl)-2-thiophensulfonat [German] [ACD/IUPAC Name]
5-(1-methyl-1H-3,1-benzimidazol-3-ium-2-yl)thiophene-2-sulfonate
5-(1-methyl-1H-benzimidazol-2-yl)-2-thiophenesulfonic acid
5-(1-Methyl-1H-benzoimidazol-2-yl)-thiophene-2-sulfonic acid
5-(1-METHYLBENZIMIDAZOL-2-YL)THIOPHENE-2-SULFONIC ACID
5-(3-methyl-1H-benzimidazol-3-ium-2-yl)thiophene-2-sulfonate
5816-56-8 [RN]

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

BAS 07310583 [DBID]
BIM-0034567.P001 [DBID]
CBMicro_034645 [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: 2
    #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: 113 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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-014  (Modified Grain method)
    Subcooled liquid VP: 8.27E-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):  8796
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.042e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.087E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -11.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3836
   Biowin2 (Non-Linear Model)     :   0.0998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0917
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1929
 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):  1.1E-009 Pa (8.27E-012 mm Hg)
  Log Koa (Koawin est  ): 11.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+003 
       Octanol/air (Koa) model:  0.0641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.837 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.3563 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.934 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    :  266.4
      Log Koc:  2.425 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.608E+009  hours   (2.753E+008 days)
    Half-Life from Model Lake : 7.209E+010  hours   (3.004E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.14            3.87         1000       
   Water     48.7            900          1000       
   Soil      51              1.8e+003     1000       
   Sediment  0.095           8.1e+003     0          
     Persistence Time: 756 hr

    Click to predict properties on the Chemicalize site


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