ChemSpider 2D Image | 1-(4-Chloro-benzenesulfonyl)-2-methyl-1H-imidazole | C10H9ClN2O2S

1-(4-Chloro-benzenesulfonyl)-2-methyl-1H-imidazole

  • Molecular FormulaC10H9ClN2O2S
  • Average mass256.709 Da
  • Monoisotopic mass256.007324 Da
  • ChemSpider ID357010

More details:

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

1-(4-Chloro-benzenesulfonyl)-2-methyl-1H-imidazole
1-[(4-Chlorophenyl)sulfonyl]-2-methyl-1H-imidazole [ACD/IUPAC Name]
1-[(4-Chlorophényl)sulfonyl]-2-méthyl-1H-imidazole [French] [ACD/IUPAC Name]
1-[(4-Chlorphenyl)sulfonyl]-2-methyl-1H-imidazol [German] [ACD/IUPAC Name]
1H-Imidazole, 1-[(4-chlorophenyl)sulfonyl]-2-methyl- [ACD/Index Name]
1-(4-chlorophenyl)sulfonyl-2-methylimidazole
1-chloro-4-[(2-methylimidazolyl)sulfonyl]benzene
313267-42-4 [RN]
AC1L8KJK
AGN-PC-0JQPGD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1346/0060780 [DBID]
AG-205/36867036 [DBID]
BAS 00463605 [DBID]
NCI60_040536 [DBID]
NSC717463 [DBID]
ZINC00051416 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 440.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.2±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: 2.05
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.97
    ACD/KOC (pH 5.5): 328.07
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.98
    ACD/KOC (pH 7.4): 328.10
    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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-008  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  140.2
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.286E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -7.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4976
   Biowin2 (Non-Linear Model)     :   0.1116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0454
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5105
 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):  0.00036 Pa (2.7E-006 mm Hg)
  Log Koa (Koawin est  ): 10.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00833 
       Octanol/air (Koa) model:  0.00249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.231 
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  0.166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.4108 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  567.9
      Log Koc:  2.754 

 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 = 1.275 (BCF = 18.82)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+006  hours   (4.472E+004 days)
    Half-Life from Model Lake : 1.171E+007  hours   (4.879E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.00913         2.72         1000       
   Water     16              900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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