ChemSpider 2D Image | 2-[(4-Methylphenyl)sulfonyl]-N-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]acetamide | C15H19N3O3S2

2-[(4-Methylphenyl)sulfonyl]-N-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]acetamide

  • Molecular FormulaC15H19N3O3S2
  • Average mass353.460 Da
  • Monoisotopic mass353.086792 Da
  • ChemSpider ID2414943

More details:

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

2-[(4-Methylphenyl)sulfonyl]-N-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
2-[(4-Methylphenyl)sulfonyl]-N-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]acetamide [ACD/IUPAC Name]
2-[(4-Méthylphényl)sulfonyl]-N-[5-(2-méthyl-2-propanyl)-1,3,4-thiadiazol-2-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
878427-11-3 [RN]
MFCD07133298
N-(5-tert-Butyl-[1,3,4]thiadiazol-2-yl)-2-(toluene-4-sulfonyl)-acetamide
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylphenyl)sulfonyl]acetamide
N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]-2-[(4-methylphenyl)sulfonyl]acetamide

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

BAS 12771444 [DBID]
ZINC04502983 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.589
    Molar Refractivity: 90.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.27
    ACD/KOC (pH 5.5): 524.16
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 35.21
    ACD/KOC (pH 7.4): 416.90
    Polar Surface Area: 126 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 267.6±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-012  (Modified Grain method)
    Subcooled liquid VP: 7.29E-010 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):  176
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1368.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.773E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -14.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6602
   Biowin2 (Non-Linear Model)     :   0.3858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0769  (months      )
   Biowin4 (Primary Survey Model) :   3.3212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0202
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0322
 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):  9.72E-008 Pa (7.29E-010 mm Hg)
  Log Koa (Koawin est  ): 16.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.9 
       Octanol/air (Koa) model:  4.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8900 E-12 cm3/molecule-sec
      Half-Life =     1.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  500.4
      Log Koc:  2.699 

 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 = 0.676 (BCF = 4.739)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+013  hours   (5.321E+011 days)
    Half-Life from Model Lake : 1.393E+014  hours   (5.804E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1.36e-006       32.5         1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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