ChemSpider 2D Image | N-[5-(2-Methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-3-(phenylsulfonyl)propanamide | C15H19N3O3S2

N-[5-(2-Methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-3-(phenylsulfonyl)propanamide

  • Molecular FormulaC15H19N3O3S2
  • Average mass353.460 Da
  • Monoisotopic mass353.086792 Da
  • ChemSpider ID2414975

More details:

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

N-[5-(2-Methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-3-(phenylsulfonyl)propanamid [German] [ACD/IUPAC Name]
N-[5-(2-Methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-3-(phenylsulfonyl)propanamide [ACD/IUPAC Name]
N-[5-(2-Méthyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-3-(phénylsulfonyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl]-3-(phenylsulfonyl)- [ACD/Index Name]
3-(benzenesulfonyl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)propanamide
3-Benzenesulfonyl-N-(5-tert-butyl-[1,3,4]thiadiazol-2-yl)-propionamide
878429-00-6 [RN]
MFCD07134054
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(phenylsulfonyl)propanamide
N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]-3-(phenylsulfonyl)propanamide

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

BAS 12772323 [DBID]
ZINC04503024 [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: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.64
    ACD/KOC (pH 5.5): 293.25
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.38
    ACD/KOC (pH 7.4): 289.37
    Polar Surface Area: 126 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 267.8±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) =  1.38

 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):  391.1
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1332.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.948E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -14.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7336
   Biowin2 (Non-Linear Model)     :   0.6807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1738  (months      )
   Biowin4 (Primary Survey Model) :   3.3947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0040
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5117
 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  ): 15.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.9 
       Octanol/air (Koa) model:  1.38E+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 =  30.8926 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.155 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    :  569.9
      Log Koc:  2.756 

 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 = 0.363 (BCF = 2.306)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+013  hours   (4.41E+011 days)
    Half-Life from Model Lake : 1.155E+014  hours   (4.811E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.95e-006       8.31         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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