ChemSpider 2D Image | 4-(1-Methyl-1H-imidazol-2-yl)benzenesulfonyl chloride | C10H9ClN2O2S

4-(1-Methyl-1H-imidazol-2-yl)benzenesulfonyl chloride

  • Molecular FormulaC10H9ClN2O2S
  • Average mass256.709 Da
  • Monoisotopic mass256.007324 Da
  • ChemSpider ID8976417

More details:

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

186551-65-5 [RN]
4-(1-methyl-1H-imidazol-2-yl)benzene-1-sulfonyl chloride
4-(1-Methyl-1H-imidazol-2-yl)benzenesulfonyl chloride [ACD/IUPAC Name]
4-(1-Methyl-1H-imidazol-2-yl)benzolsulfonylchlorid [German] [ACD/IUPAC Name]
Benzenesulfonyl chloride, 4-(1-methyl-1H-imidazol-2-yl)- [ACD/Index Name]
Chlorure de 4-(1-méthyl-1H-imidazol-2-yl)benzènesulfonyle [French] [ACD/IUPAC Name]
4-(1-methyl-1h-imidazol-2-yl)benzene-1-sulfonyl chloride(wxc09355)
4-(1-Methyl-1H-imidazol-2-yl)-benzenesulfonyl chloride
4-(1-METHYL-1H-IMIDAZOL-2-YL)BENZENESULPHONYL CHLORIDE
4-(1-methylimidazol-2-yl)benzenesulfonyl chloride
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 419.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.6±29.3 °C
    Index of Refraction: 1.635
    Molar Refractivity: 64.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 11.77
    ACD/KOC (pH 5.5): 196.66
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.19
    ACD/KOC (pH 7.4): 220.44
    Polar Surface Area: 60 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 180.8±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  31.83
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7919.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.170E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -6.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6253
   Biowin2 (Non-Linear Model)     :   0.3460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6319  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0018
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1839
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 9.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.00125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.0911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4009 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  545.6
      Log Koc:  2.737 

 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 = 1.855 (BCF = 71.62)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.381E+004  hours   (3909 days)
    Half-Life from Model Lake : 1.024E+006  hours   (4.265E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0719          4.05         1000       
   Water     14.6            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.694           8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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