ChemSpider 2D Image | 2-phenyl-5-p-tolyl-[1,3,4]oxadiazole | C15H12N2O

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

  • Molecular FormulaC15H12N2O
  • Average mass236.269 Da
  • Monoisotopic mass236.094955 Da
  • ChemSpider ID228191

More details:

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

1,3,4-Oxadiazole, 2-(4-methylphenyl)-5-phenyl- [ACD/Index Name]
2-(4-Methylphenyl)-5-phenyl-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)-5-phenyl-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(4-Méthylphényl)-5-phényl-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-phenyl-5-p-tolyl-[1,3,4]oxadiazole
1874-47-1 [RN]
215511-56-1 [RN]
2-phenyl-5-(p-tolyl)-1,3,4-oxadiazole
5-(4-methylphenyl)-2-phenyl-1,3,4-oxadiazole
AC1L627Y
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/00984031 [DBID]
BAS 01370898 [DBID]
MLS000120832 [DBID]
NSC90807 [DBID]
SMR000118227 [DBID]
TimTec1_007226 [DBID]
ZINC00347543 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 389.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 186.0±19.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 68.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 699.77
    ACD/KOC (pH 5.5): 3784.62
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 699.77
    ACD/KOC (pH 7.4): 3784.62
    Polar Surface Area: 39 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 205.5±3.0 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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-007  (Modified Grain method)
    Subcooled liquid VP: 4.33E-006 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):  75.89
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.603E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -6.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8178
   Biowin2 (Non-Linear Model)     :   0.8839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1246
   Biowin6 (MITI Non-Linear Model):   0.0518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1764
 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):  0.000577 Pa (4.33E-006 mm Hg)
  Log Koa (Koawin est  ): 9.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0052 
       Octanol/air (Koa) model:  0.00033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  0.0257 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6758 E-12 cm3/molecule-sec
      Half-Life =     0.916 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.247E+004
      Log Koc:  4.352 

 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 = 1.616 (BCF = 41.35)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.839E+004  hours   (2016 days)
    Half-Life from Model Lake :  5.28E+005  hours   (2.2E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.135           22           1000       
   Water     14              900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.325           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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