ChemSpider 2D Image | 4-{5-[(2-Methylbenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pyridine | C15H13N3OS

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

  • Molecular FormulaC15H13N3OS
  • Average mass283.348 Da
  • Monoisotopic mass283.077942 Da
  • ChemSpider ID2048393

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

2-[(2-methylphenyl)methylthio]-5-pyridin-4-yl-1,3,4-oxadiazole
4-{5-[(2-Methylbenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pyridin [German] [ACD/IUPAC Name]
4-{5-[(2-Methylbenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pyridine [ACD/IUPAC Name]
4-{5-[(2-Méthylbenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-[5-[[(2-methylphenyl)methyl]thio]-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
2-((2-methylbenzyl)thio)-5-(pyridin-4-yl)-1,3,4-oxadiazole
2-[(2-methylbenzyl)thio]-5-(4-pyridyl)-1,3,4-oxadiazole
2-methylbenzyl 5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl sulfide
4-(5-[(2-METHYLBENZYL)SULFANYL]-1,3,4-OXADIAZOL-2-YL)PYRIDINE
4-(5-{[(2-methylphenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04050235 [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: 480.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 244.1±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 79.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 127.21
    ACD/KOC (pH 5.5): 1116.95
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 127.22
    ACD/KOC (pH 7.4): 1116.98
    Polar Surface Area: 77 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 67.5±5.0 dyne/cm
    Molar Volume: 217.1±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  59.95
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.779E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -10.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5128
   Biowin2 (Non-Linear Model)     :   0.1115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1128
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3346
 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):  7.4E-005 Pa (5.55E-007 mm Hg)
  Log Koa (Koawin est  ): 13.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0405 
       Octanol/air (Koa) model:  5.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.594 
       Mackay model           :  0.764 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2655 E-12 cm3/molecule-sec
      Half-Life =     0.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.645E+004
      Log Koc:  4.883 

 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 = 1.471 (BCF = 29.58)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.319E+009  hours   (5.497E+007 days)
    Half-Life from Model Lake : 1.439E+010  hours   (5.997E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       1.76e-005       14.1         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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