ChemSpider 2D Image | 2-[3-(2-Pyridinyl)-1,2,4-oxadiazol-5-yl]aniline | C13H10N4O

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

  • Molecular FormulaC13H10N4O
  • Average mass238.245 Da
  • Monoisotopic mass238.085464 Da
  • ChemSpider ID8056882

More details:






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

2-[3-(2-Pyridinyl)-1,2,4-oxadiazol-5-yl]anilin [German] [ACD/IUPAC Name]
2-[3-(2-Pyridinyl)-1,2,4-oxadiazol-5-yl]aniline [ACD/IUPAC Name]
2-[3-(2-Pyridinyl)-1,2,4-oxadiazol-5-yl]aniline [French] [ACD/IUPAC Name]
Benzenamine, 2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]- [ACD/Index Name]
2-(3-(2-pyridyl)-1,2,4-oxadiazol-5-yl)phenylamine
2-(3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl)aniline
2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)aniline
2-[3-(2-Pyridinyl)-1,2,4-oxadiazol-5-yl]phenylamine
2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
327056-43-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 467.0±51.0 °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: 236.2±30.4 °C
Index of Refraction: 1.636
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.18
ACD/KOC (pH 5.5): 370.09
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.18
ACD/KOC (pH 7.4): 370.09
Polar Surface Area: 78 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 184.7±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-008  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  2890
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72404 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.213E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -11.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2458
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1221
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4359
 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):  0.000327 Pa (2.45E-006 mm Hg)
  Log Koa (Koawin est  ): 12.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00918 
       Octanol/air (Koa) model:  1.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.249 
       Mackay model           :  0.424 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5452 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3834
      Log Koc:  3.584 

 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 = 0.181 (BCF = 1.519)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.412E+010  hours   (5.884E+008 days)
    Half-Life from Model Lake :  1.54E+011  hours   (6.418E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.16e-006       3.15         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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