ChemSpider 2D Image | 1-methylbenzimidazole-2-sulfonic acid | C8H8N2O3S

1-methylbenzimidazole-2-sulfonic acid

  • Molecular FormulaC8H8N2O3S
  • Average mass212.226 Da
  • Monoisotopic mass212.025558 Da
  • ChemSpider ID1302042

More details:






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

1H-Benzimidazole-2-sulfonic acid, 1-methyl- [ACD/Index Name]
1-Methyl-1H-benzimidazol-2-sulfonsäure [German] [ACD/IUPAC Name]
1-Methyl-1H-benzimidazole-2-sulfonic acid [ACD/IUPAC Name]
1-Methyl-1H-benzoimidazole-2-sulfonic acid
1-methylbenzimidazole-2-sulfonic acid
Acide 1-méthyl-1H-benzimidazole-2-sulfonique [French] [ACD/IUPAC Name]
MFCD00142670 [MDL number]
[5533-38-0]
1-METHYL-1,3-BENZODIAZOLE-2-SULFONIC ACID
1-methyl-1H-1,3-benzodiazole-2-sulfonic acid
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.682
Molar Refractivity: 51.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -3.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 136.6±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) =  -1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-008 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):  5.662e+005
       log Kow used: -1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.514E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.38  (KowWin est)
  Log Kaw used:  -9.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4227
   Biowin2 (Non-Linear Model)     :   0.2625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8724  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1362
   Biowin6 (MITI Non-Linear Model):   0.0814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0020
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 8.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  6.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.00545 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9727 E-12 cm3/molecule-sec
      Half-Life =     1.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.01
      Log Koc:  1.114 

 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: -1.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.337E+008  hours   (9.736E+006 days)
    Half-Life from Model Lake : 2.549E+009  hours   (1.062E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00769         32.2         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

Click to predict properties on the Chemicalize site






Advertisement