ChemSpider 2D Image | 4-Methyl-N-[phenyl(5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamoyl]benzenesulfonamide | C16H14N4O3S3

4-Methyl-N-[phenyl(5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamoyl]benzenesulfonamide

  • Molecular FormulaC16H14N4O3S3
  • Average mass406.502 Da
  • Monoisotopic mass406.022797 Da
  • ChemSpider ID2974227

More details:

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

4-Methyl-N-[phenyl(5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamoyl]benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-[phényl(5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamoyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-[phenyl(5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamoyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, N-[[(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)phenylamino]carbonyl]-4-methyl- [ACD/Index Name]
3-(4-methylbenzenesulfonyl)-1-phenyl-1-(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)urea
5-(((((4-METHYLPHENYL)SULFONYL)AMINO)CARBONYL)ANILINO)-2-THIOXO-2,3-DIHYDRO-1,3,4-THIADIAZOLE
5-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)anilino]-2-thioxo-2,3-dihydro-1,3,4-thiadiazole
866042-01-5 [RN]
MFCD05670484 [MDL number]
MS-3296

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

ZINC04110144 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.728
Molar Refractivity: 107.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.04
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 62.9±7.0 dyne/cm
Molar Volume: 269.4±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-016  (Modified Grain method)
    Subcooled liquid VP: 3.08E-013 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):  46.41
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.916E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -11.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7368
   Biowin2 (Non-Linear Model)     :   0.4044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2480  (months      )
   Biowin4 (Primary Survey Model) :   3.1976  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3818
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1764
 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):  4.11E-011 Pa (3.08E-013 mm Hg)
  Log Koa (Koawin est  ): 13.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E+004 
       Octanol/air (Koa) model:  4.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3408 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2369
      Log Koc:  3.374 

 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 = 0.904 (BCF = 8.019)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.242E+009  hours   (3.017E+008 days)
    Half-Life from Model Lake :   7.9E+010  hours   (3.292E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.105           3.24         1000       
   Water     26.7            1.44e+003    1000       
   Soil      73.1            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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