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ChemSpider 2D Image | 5-(2-Chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide | C8H6ClN3O2S2

5-(2-Chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide

  • Molecular FormulaC8H6ClN3O2S2
  • Average mass275.735 Da
  • Monoisotopic mass274.958984 Da
  • ChemSpider ID144930

More details:

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

1,3,4-Thiadiazole-2-sulfonamide, 5-(2-chlorophenyl)- [ACD/Index Name]
5-(2-Chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide [ACD/IUPAC Name]
5-(2-Chlorophényl)-1,3,4-thiadiazole-2-sulfonamide [French] [ACD/IUPAC Name]
5-(2-Chlorphenyl)-1,3,4-thiadiazol-2-sulfonamid [German] [ACD/IUPAC Name]
5-(2-Chloro-phenyl)-[1,3,4]thiadiazole-2-sulfonic acid amide
5541-92-4 [RN]
6338-85-8 [RN]
aromatic/heteroaromatic sulfonamide 20
Chlorzolamide
CL 13,580
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 503.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 258.0±30.7 °C
Index of Refraction: 1.649
Molar Refractivity: 62.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.76
ACD/KOC (pH 5.5): 202.33
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 5.51
ACD/KOC (pH 7.4): 94.87
Polar Surface Area: 123 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 171.5±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-009  (Modified Grain method)
    Subcooled liquid VP: 2.88E-007 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):  2690
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1748.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.582E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -9.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4339
   Biowin2 (Non-Linear Model)     :   0.0511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0691
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  3.84E-005 Pa (2.88E-007 mm Hg)
  Log Koa (Koawin est  ): 10.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0781 
       Octanol/air (Koa) model:  0.00752 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.738 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  0.376 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6890 E-12 cm3/molecule-sec
      Half-Life =     6.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.8 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+008  hours   (5.829E+006 days)
    Half-Life from Model Lake : 1.526E+009  hours   (6.358E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00045         152          1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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