ChemSpider 2D Image | 2-Benzylsulfanyl-5-p-tolyl-[1,3,4]oxadiazole | C16H14N2OS

2-Benzylsulfanyl-5-p-tolyl-[1,3,4]oxadiazole

  • Molecular FormulaC16H14N2OS
  • Average mass282.360 Da
  • Monoisotopic mass282.082672 Da
  • ChemSpider ID681944

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

1,3,4-Oxadiazole, 2-(4-methylphenyl)-5-[(phenylmethyl)thio]- [ACD/Index Name]
2-(Benzylsulfanyl)-5-(4-methylphenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-5-(4-methylphenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(Benzylsulfanyl)-5-(4-méthylphényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-Benzylsulfanyl-5-p-tolyl-[1,3,4]oxadiazole
71134-64-0 [RN]
2-(benzylthio)-5-(4-methylphenyl)-1,3,4-oxadiazole
2-(Benzylthio)-5-(p-tolyl)-1,3,4-oxadiazole
2-benzylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
MFCD01818881
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01248523 [DBID]
ZINC00272938 [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: 444.3±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 222.5±29.6 °C
    Index of Refraction: 1.647
    Molar Refractivity: 81.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1107.61
    ACD/KOC (pH 5.5): 5257.40
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1107.61
    ACD/KOC (pH 7.4): 5257.40
    Polar Surface Area: 64 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 61.0±5.0 dyne/cm
    Molar Volume: 224.2±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-008  (Modified Grain method)
    Subcooled liquid VP: 7.57E-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):  5.868
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.254E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -7.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7959
   Biowin2 (Non-Linear Model)     :   0.7982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0682
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1837
 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):  0.000101 Pa (7.57E-007 mm Hg)
  Log Koa (Koawin est  ): 11.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0297 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.518 
       Mackay model           :  0.704 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4187 E-12 cm3/molecule-sec
      Half-Life =     0.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.489E+004
      Log Koc:  4.874 

 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 = 2.386 (BCF = 243.3)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.723E+006  hours   (7.179E+004 days)
    Half-Life from Model Lake :  1.88E+007  hours   (7.832E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.00964         12.6         1000       
   Water     11.1            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.67            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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