ChemSpider 2D Image | 2-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)acetamide | C17H16N4O4S2

2-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)acetamide

  • Molecular FormulaC17H16N4O4S2
  • Average mass404.463 Da
  • Monoisotopic mass404.061310 Da
  • ChemSpider ID6124945

More details:

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

2-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)acetamide [ACD/IUPAC Name]
2-{[5-(4-Méthylphényl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(4-sulfamoylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[4-(aminosulfonyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]
1003453-85-7 [RN]
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
2-[5-(4-methylphenyl)(1,3,4-oxadiazol-2-ylthio)]-N-(4-sulfamoylphenyl)acetamid e
AC1OU1YF
AGN-PC-0M4CV3
AKOS005063087
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05862541 [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: 1.692
    Molar Refractivity: 102.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.97
    ACD/KOC (pH 5.5): 193.26
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.94
    ACD/KOC (pH 7.4): 192.72
    Polar Surface Area: 162 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 83.6±5.0 dyne/cm
    Molar Volume: 267.1±5.0 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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-015  (Modified Grain method)
    Subcooled liquid VP: 1.6E-012 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):  113.2
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.838E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -17.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8198
   Biowin2 (Non-Linear Model)     :   0.6304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1763  (months      )
   Biowin4 (Primary Survey Model) :   3.4011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2079
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8410
 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):  2.13E-010 Pa (1.6E-012 mm Hg)
  Log Koa (Koawin est  ): 19.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+004 
       Octanol/air (Koa) model:  5.65E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4069 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.823 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    :  9567
      Log Koc:  3.981 

 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 = 0.566 (BCF = 3.684)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.538E+016  hours   (1.057E+015 days)
    Half-Life from Model Lake : 2.768E+017  hours   (1.153E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       4.7e-007        15.6         1000       
   Water     31.4            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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