ChemSpider 2D Image | 4-Chloro-N-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide | C14H11ClN2O2S2

4-Chloro-N-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide

  • Molecular FormulaC14H11ClN2O2S2
  • Average mass338.832 Da
  • Monoisotopic mass337.995056 Da
  • ChemSpider ID639187

More details:

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

4-Chlor-N-(6-methyl-1,3-benzothiazol-2-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-(6-méthyl-1,3-benzothiazol-2-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-(6-methyl-2-benzothiazolyl)- [ACD/Index Name]
[(4-chlorophenyl)sulfonyl](6-methylbenzothiazol-2-yl)amine
327078-90-0 [RN]
4-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)benzene-1-sulfonamide
4-chloro-N-(6-methylbenzo[d]thiazol-2-yl)benzenesulfonamide
4-Chloro-N-(6-methyl-benzothiazol-2-yl)-benzenesulfonamide
MFCD02861824

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

BAS 03350911 [DBID]
ZINC00145368 [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: 506.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.3±30.7 °C
    Index of Refraction: 1.705
    Molar Refractivity: 86.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1215.36
    ACD/KOC (pH 5.5): 5529.63
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 238.55
    ACD/KOC (pH 7.4): 1085.37
    Polar Surface Area: 96 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 69.7±3.0 dyne/cm
    Molar Volume: 223.6±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-010  (Modified Grain method)
    Subcooled liquid VP: 5.88E-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):  2.776
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -9.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4585
   Biowin2 (Non-Linear Model)     :   0.0376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1690  (months      )
   Biowin4 (Primary Survey Model) :   3.1250  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1907
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6060
 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):  7.84E-006 Pa (5.88E-008 mm Hg)
  Log Koa (Koawin est  ): 13.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.383 
       Octanol/air (Koa) model:  4.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.3993 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+005
      Log Koc:  5.007 

 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 = 2.380 (BCF = 239.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.165E+007  hours   (3.402E+006 days)
    Half-Life from Model Lake : 8.907E+008  hours   (3.711E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0013          3.41         1000       
   Water     8.56            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.57            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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