ChemSpider 2D Image | 4-Chloro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide | C8H6ClN3O2S2

4-Chloro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

  • Molecular FormulaC8H6ClN3O2S2
  • Average mass275.735 Da
  • Monoisotopic mass274.958984 Da
  • ChemSpider ID3336051

More details:

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

4-Chlor-N-(1,3,4-thiadiazol-2-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-(1,3,4-thiadiazol-2-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-1,3,4-thiadiazol-2-yl- [ACD/Index Name]
[(4-chlorophenyl)sulfonyl]-1,3,4-thiadiazol-2-ylamine
4-chloro-N-(1,3,4-thiadiazol-2-yl)benzene-1-sulfonamide

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

Density: 1.7±0.1 g/cm3
Boiling Point: 441.0±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: 220.5±29.3 °C
Index of Refraction: 1.675
Molar Refractivity: 62.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 8.08
ACD/KOC (pH 5.5): 126.93
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.59
Polar Surface Area: 109 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 80.5±3.0 dyne/cm
Molar Volume: 166.4±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  1026
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  570.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.628E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -8.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.119
      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)    :  -0.0609
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0433
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 10.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.00323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6076 E-12 cm3/molecule-sec
      Half-Life =     0.685 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.4
      Log Koc:  2.010 

 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 = 0.398 (BCF = 2.502)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.944E+007  hours   (8.102E+005 days)
    Half-Life from Model Lake : 2.121E+008  hours   (8.838E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00118         16.4         1000       
   Water     34.2            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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