ChemSpider 2D Image | 2-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-phenylacetamide | C17H15N3O2S

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

  • Molecular FormulaC17H15N3O2S
  • Average mass325.385 Da
  • Monoisotopic mass325.088501 Da
  • ChemSpider ID681936

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-phenylacetamid [German] [ACD/IUPAC Name]
2-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-phenylacetamide [ACD/IUPAC Name]
2-{[5-(4-Méthylphényl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]-N-phenyl- [ACD/Index Name]
2-([5-(4-METHYLPHENYL)-1,3,4-OXADIAZOL-2-YL]SULFANYL)-N-PHENYLACETAMIDE
2-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio}-N-phenylacetamide
N-Phenyl-2-(5-p-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide

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

AG-690/12869977 [DBID]
BAS 01213451 [DBID]
ZINC00247950 [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: 1.655
Molar Refractivity: 89.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.63
ACD/KOC (pH 5.5): 1242.52
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 147.63
ACD/KOC (pH 7.4): 1242.52
Polar Surface Area: 93 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 66.7±5.0 dyne/cm
Molar Volume: 244.9±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-012  (Modified Grain method)
    Subcooled liquid VP: 1.43E-009 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):  55.86
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.810E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -13.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9855
   Biowin2 (Non-Linear Model)     :   0.9694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0356
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7183
 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):  1.91E-007 Pa (1.43E-009 mm Hg)
  Log Koa (Koawin est  ): 16.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  3.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1688 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.905 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    :  1.065E+004
      Log Koc:  4.027 

 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 = 1.277 (BCF = 18.92)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.781E+012  hours   (7.421E+010 days)
    Half-Life from Model Lake : 1.943E+013  hours   (8.095E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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-006        9.81         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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