ChemSpider 2D Image | Ensulizole | C13H10N2O3S

Ensulizole

  • Molecular FormulaC13H10N2O3S
  • Average mass274.295 Da
  • Monoisotopic mass274.041199 Da
  • ChemSpider ID31267

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

1H-benzimidazole-5-sulfonic acid, 2-phenyl- [ACD/Index Name]
1H-Benzimidazole-6-sulfonic acid, 2-phenyl- [ACD/Index Name]
248-502-0 [EINECS]
27503-81-7 [RN]
2-phenyl-1H-1,3-benzodiazole-5-sulfonic acid
2-Phenyl-1H-benzimidazol-5-sulfonsäure [German] [ACD/IUPAC Name]
2-Phenyl-1H-benzimidazole-5-sulfonic acid [ACD/IUPAC Name]
2-Phenyl-1H-benzimidazole-5-sulphonic acid
2-Phenyl-1H-benzimidazole-6-sulfonic acid [ACD/IUPAC Name]
2-phenyl-1H-benzo[d]imidazole-5-sulfonic acid
More...

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

7995 [DBID]
922664 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.704
    Molar Refractivity: 71.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): -2.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 91 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 72.3±3.0 dyne/cm
    Molar Volume: 183.2±3.0 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) =  -0.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  566.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  243.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.32E-015  (Modified Grain method)
        Subcooled liquid VP: 1.7E-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):  2.363e+004
           log Kow used: -0.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.5968e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.31E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.118E-019 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.16  (KowWin est)
      Log Kaw used:  -12.271  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.111
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5213
       Biowin2 (Non-Linear Model)     :   0.4712
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7572  (weeks       )
       Biowin4 (Primary Survey Model) :   3.4785  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0160
       Biowin6 (MITI Non-Linear Model):   0.0229
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0860
     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):  2.27E-010 Pa (1.7E-012 mm Hg)
      Log Koa (Koawin est  ): 12.111
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.32E+004 
           Octanol/air (Koa) model:  0.317 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.962 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  12.1017 E-12 cm3/molecule-sec
          Half-Life =     0.884 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.606 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    :  291.1
          Log Koc:  2.464 
    
     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: -0.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.402E+010  hours   (3.084E+009 days)
        Half-Life from Model Lake : 8.075E+011  hours   (3.365E+010 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       0.208           21.2         1000       
       Water     39.3            360          1000       
       Soil      60.4            720          1000       
       Sediment  0.0724          3.24e+003    0          
         Persistence Time: 549 hr
    
    
    
    
                        

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