ChemSpider 2D Image | 5-[(4-Chlorobenzyl)sulfonyl]-4-phenyl-1,2,3-thiadiazole | C15H11ClN2O2S2

5-[(4-Chlorobenzyl)sulfonyl]-4-phenyl-1,2,3-thiadiazole

  • Molecular FormulaC15H11ClN2O2S2
  • Average mass350.843 Da
  • Monoisotopic mass349.995056 Da
  • ChemSpider ID2970885

More details:

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

1,2,3-Thiadiazole, 5-[[(4-chlorophenyl)methyl]sulfonyl]-4-phenyl- [ACD/Index Name]
5-[(4-Chlorbenzyl)sulfonyl]-4-phenyl-1,2,3-thiadiazol [German] [ACD/IUPAC Name]
5-[(4-Chlorobenzyl)sulfonyl]-4-phenyl-1,2,3-thiadiazole [ACD/IUPAC Name]
5-[(4-Chlorobenzyl)sulfonyl]-4-phényl-1,2,3-thiadiazole [French] [ACD/IUPAC Name]
338398-48-4 [RN]
4-chlorobenzyl 4-phenyl-1,2,3-thiadiazol-5-yl sulfone
5-[(4-chlorophenyl)methanesulfonyl]-4-phenyl-1,2,3-thiadiazole
MFCD00173528 [MDL number]

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

Bionet1_001069 [DBID]
ZINC03118869 [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: 587.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 308.8±32.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 88.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 170.58
    ACD/KOC (pH 5.5): 1377.92
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 170.58
    ACD/KOC (pH 7.4): 1377.92
    Polar Surface Area: 97 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 245.1±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-011  (Modified Grain method)
    Subcooled liquid VP: 6.62E-009 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):  22.16
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -9.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5262
   Biowin2 (Non-Linear Model)     :   0.1007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2393  (months      )
   Biowin4 (Primary Survey Model) :   3.1811  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3072
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2142
 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):  8.83E-007 Pa (6.62E-009 mm Hg)
  Log Koa (Koawin est  ): 11.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4 
       Octanol/air (Koa) model:  0.235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0436 E-12 cm3/molecule-sec
      Half-Life =     0.820 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.902E+004
      Log Koc:  4.279 

 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 = 1.501 (BCF = 31.72)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.928E+007  hours   (2.47E+006 days)
    Half-Life from Model Lake : 6.467E+008  hours   (2.694E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.0177          19.7         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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