ChemSpider 2D Image | 1-[(2,5-Dimethylphenyl)sulfonyl]-1H-benzimidazole | C15H14N2O2S

1-[(2,5-Dimethylphenyl)sulfonyl]-1H-benzimidazole

  • Molecular FormulaC15H14N2O2S
  • Average mass286.349 Da
  • Monoisotopic mass286.077606 Da
  • ChemSpider ID610160

More details:

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

1-(2,5-Dimethyl-benzenesulfonyl)-1H-benzoimidazole
1-[(2,5-Dimethylphenyl)sulfonyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-[(2,5-Dimethylphenyl)sulfonyl]-1H-benzimidazole [ACD/IUPAC Name]
1-[(2,5-Diméthylphényl)sulfonyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[(2,5-dimethylphenyl)sulfonyl]- [ACD/Index Name]
[(2,5-dimethylphenyl)sulfonyl]benzimidazole
1-((2,5-dimethylphenyl)sulfonyl)-1H-benzo[d]imidazole
1-(2,5-dimethylbenzenesulfonyl)-1H-1,3-benzodiazole
1-(2,5-dimethylphenyl)sulfonylbenzimidazole
311794-55-5 [RN]

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

AG-205/11115099 [DBID]
BAS 00464022 [DBID]
BIM-0021283.P001 [DBID]
CBMicro_021347 [DBID]
MLS000107042 [DBID]
SMR000111415 [DBID]
ZINC00079651 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 494.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 253.0±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 80.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.35
    ACD/KOC (pH 5.5): 853.40
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.35
    ACD/KOC (pH 7.4): 853.41
    Polar Surface Area: 60 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 49.0±7.0 dyne/cm
    Molar Volume: 222.6±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-010  (Modified Grain method)
    Subcooled liquid VP: 7.03E-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):  11.4
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.889E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -8.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7206
   Biowin2 (Non-Linear Model)     :   0.5242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0089
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 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):  9.37E-006 Pa (7.03E-008 mm Hg)
  Log Koa (Koawin est  ): 11.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.32 
       Octanol/air (Koa) model:  0.207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6061 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6437
      Log Koc:  3.809 

 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 = 2.105 (BCF = 127.4)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.801E+006  hours   (3.25E+005 days)
    Half-Life from Model Lake :  8.51E+007  hours   (3.546E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0155          6.83         1000       
   Water     11.8            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.19            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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