ChemSpider 2D Image | 3-[5-(2-Nitrophenyl)-1,3,4-oxadiazol-2-yl]pyridine | C13H8N4O3

3-[5-(2-Nitrophenyl)-1,3,4-oxadiazol-2-yl]pyridine

  • Molecular FormulaC13H8N4O3
  • Average mass268.228 Da
  • Monoisotopic mass268.059631 Da
  • ChemSpider ID3322340

More details:

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

3-[5-(2-Nitrophenyl)-1,3,4-oxadiazol-2-yl]pyridin [German] [ACD/IUPAC Name]
3-[5-(2-Nitrophenyl)-1,3,4-oxadiazol-2-yl]pyridine [ACD/IUPAC Name]
3-[5-(2-Nitrophényl)-1,3,4-oxadiazol-2-yl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
2-(2-nitrophenyl)-5-(3-pyridyl)-1,3,4-oxadiazole
2-(2-nitrophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole
3-[5-(2-Nitro-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
392727-96-7 [RN]
c13h8n4o3

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 490.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 250.6±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 68.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.95
    ACD/KOC (pH 5.5): 285.87
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.96
    ACD/KOC (pH 7.4): 285.92
    Polar Surface Area: 98 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 194.3±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-009  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  892.6
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2785.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.696E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -11.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1602
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2227  (months      )
   Biowin4 (Primary Survey Model) :   3.3336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2412
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4996
 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):  3.45E-005 Pa (2.59E-007 mm Hg)
  Log Koa (Koawin est  ): 12.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0869 
       Octanol/air (Koa) model:  0.847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0661 E-12 cm3/molecule-sec
      Half-Life =     2.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.633E+004
      Log Koc:  4.213 

 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 = 0.140 (BCF = 1.379)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+010  hours   (4.582E+008 days)
    Half-Life from Model Lake :   1.2E+011  hours   (4.998E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.92e-006       50.7         1000       
   Water     42.1            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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