ChemSpider 2D Image | 2-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide | C11H11N3O2S

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

  • Molecular FormulaC11H11N3O2S
  • Average mass249.289 Da
  • Monoisotopic mass249.057190 Da
  • ChemSpider ID748535

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

2-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
2-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide [ACD/IUPAC Name]
2-{[5-(4-Méthylphényl)-1,3,4-oxadiazol-2-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
332164-67-7 [RN]
Acetamide, 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]
2-((5-(p-Tolyl)-1,3,4-oxadiazol-2-yl)thio)acetamide
2-(5-p-Tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
AC1LH3TR
AG-690/13508090
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01213486 [DBID]
ZINC00411897 [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: 476.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.2±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 65.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.89
    ACD/KOC (pH 5.5): 108.45
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.89
    ACD/KOC (pH 7.4): 108.45
    Polar Surface Area: 107 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 71.3±5.0 dyne/cm
    Molar Volume: 181.6±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.59E-007 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):  641.2
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -13.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8937
   Biowin2 (Non-Linear Model)     :   0.9392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2209
   Biowin6 (MITI Non-Linear Model):   0.0712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4593
 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):  2.12E-005 Pa (1.59E-007 mm Hg)
  Log Koa (Koawin est  ): 13.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  11.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7523 E-12 cm3/molecule-sec
      Half-Life =     0.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1512
      Log Koc:  3.180 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.639E+011  hours   (3.6E+010 days)
    Half-Life from Model Lake : 9.425E+012  hours   (3.927E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.23e-007       16.3         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

    Click to predict properties on the Chemicalize site


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