ChemSpider 2D Image | 4-(5-Phenyl-1,3,4-oxadiazol-2-yl)pyridine | C13H9N3O

4-(5-Phenyl-1,3,4-oxadiazol-2-yl)pyridine

  • Molecular FormulaC13H9N3O
  • Average mass223.230 Da
  • Monoisotopic mass223.074554 Da
  • ChemSpider ID639274

More details:

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

4-(5-Phenyl-1,3,4-oxadiazol-2-yl)pyridin [German] [ACD/IUPAC Name]
4-(5-Phenyl-1,3,4-oxadiazol-2-yl)pyridine [ACD/IUPAC Name]
4-(5-Phényl-1,3,4-oxadiazol-2-yl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-(5-phenyl-1,3,4-oxadiazol-2-yl)- [ACD/Index Name]
2-phenyl-5-(pyridin-4-yl)-1,3,4-oxadiazole
2-phenyl-5-pyridin-4-yl-1,3,4-oxadiazole
56353-00-5 [RN]
5-phenyl-2-(4-pyridyl)-1,3,4-oxadiazole
c13h9n3o
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL389723/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0009163 [DBID]
MLS000532710 [DBID]
SMR000140148 [DBID]
ZINC00145495 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 414.3±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 210.0±23.3 °C
    Index of Refraction: 1.595
    Molar Refractivity: 62.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.16
    ACD/KOC (pH 5.5): 350.17
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.16
    ACD/KOC (pH 7.4): 350.19
    Polar Surface Area: 52 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 182.5±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-007  (Modified Grain method)
    Subcooled liquid VP: 6.12E-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):  2709
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5763.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.863E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -9.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6148
   Biowin2 (Non-Linear Model)     :   0.4999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0885
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8365
 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):  0.000816 Pa (6.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00368 
       Octanol/air (Koa) model:  0.00506 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  0.288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0301 E-12 cm3/molecule-sec
      Half-Life =     1.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.388E+004
      Log Koc:  4.142 

 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 = 0.280 (BCF = 1.905)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.958E+007  hours   (1.649E+006 days)
    Half-Life from Model Lake : 4.318E+008  hours   (1.799E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000315        32           1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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