ChemSpider 2D Image | 3-[3-(2-Pyridinyl)-1,2,4-oxadiazol-5-yl]-5-(5-pyrimidinyl)benzonitrile | C18H10N6O

3-[3-(2-Pyridinyl)-1,2,4-oxadiazol-5-yl]-5-(5-pyrimidinyl)benzonitrile

  • Molecular FormulaC18H10N6O
  • Average mass326.312 Da
  • Monoisotopic mass326.091614 Da
  • ChemSpider ID8034204

More details:

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

3-[3-(2-Pyridinyl)-1,2,4-oxadiazol-5-yl]-5-(5-pyrimidinyl)benzonitril [German] [ACD/IUPAC Name]
3-[3-(2-Pyridinyl)-1,2,4-oxadiazol-5-yl]-5-(5-pyrimidinyl)benzonitrile [ACD/IUPAC Name]
3-[3-(2-Pyridinyl)-1,2,4-oxadiazol-5-yl]-5-(5-pyrimidinyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-5-(5-pyrimidinyl)- [ACD/Index Name]
453567-76-5 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 608.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.5±34.3 °C
Index of Refraction: 1.699
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.25
ACD/KOC (pH 5.5): 390.03
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.26
ACD/KOC (pH 7.4): 390.06
Polar Surface Area: 101 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 94.7±5.0 dyne/cm
Molar Volume: 225.1±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-011  (Modified Grain method)
    Subcooled liquid VP: 3.53E-009 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):  348.1
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.800E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -14.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7446
   Biowin2 (Non-Linear Model)     :   0.7991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1815  (months      )
   Biowin4 (Primary Survey Model) :   3.2930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1383
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5228
 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):  4.71E-007 Pa (3.53E-009 mm Hg)
  Log Koa (Koawin est  ): 15.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37 
       Octanol/air (Koa) model:  1.72E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7075 E-12 cm3/molecule-sec
      Half-Life =     1.874 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.37E+004
      Log Koc:  4.528 

 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 = 0.316 (BCF = 2.072)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.453E+013  hours   (6.053E+011 days)
    Half-Life from Model Lake : 1.585E+014  hours   (6.604E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       2.72e-007       45           1000       
   Water     38.3            1.44e+003    1000       
   Soil      61.6            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

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