ChemSpider 2D Image | 4-Phenyl-1H-benzimidazole-2-sulfonic acid | C13H10N2O3S

4-Phenyl-1H-benzimidazole-2-sulfonic acid

  • Molecular FormulaC13H10N2O3S
  • Average mass274.295 Da
  • Monoisotopic mass274.041199 Da
  • ChemSpider ID8554081

More details:

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

1H-Benzimidazole-2-sulfonic acid, 7-phenyl- [ACD/Index Name]
4-Phenyl-1H-benzimidazol-2-sulfonsäure [German] [ACD/IUPAC Name]
4-Phenyl-1H-benzimidazole-2-sulfonic acid [ACD/IUPAC Name]
Acide 4-phényl-1H-benzimidazole-2-sulfonique [French] [ACD/IUPAC Name]
1027179-57-2 [RN]
1h-benzimidazole-2-sulfonic acid,7-phenyl-
27503-81-7 [RN]
Phenyl Benzimidazole Sulfonic Acid
Phenylbenzimidazole sulfonic acid

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: 2.60
ACD/LogD (pH 5.5): -2.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.08
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    :  297.1
      Log Koc:  2.473 

 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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