ChemSpider 2D Image | 2-Ethoxy-6-methyl-3-[5-(4-pyridinyl)-1,2,4-oxadiazol-3-yl]pyridine | C15H14N4O2

2-Ethoxy-6-methyl-3-[5-(4-pyridinyl)-1,2,4-oxadiazol-3-yl]pyridine

  • Molecular FormulaC15H14N4O2
  • Average mass282.297 Da
  • Monoisotopic mass282.111664 Da
  • ChemSpider ID798193

More details:

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

2-Ethoxy-6-methyl-3-[5-(4-pyridinyl)-1,2,4-oxadiazol-3-yl]pyridin [German] [ACD/IUPAC Name]
2-Ethoxy-6-methyl-3-[5-(4-pyridinyl)-1,2,4-oxadiazol-3-yl]pyridine [ACD/IUPAC Name]
2-Éthoxy-6-méthyl-3-[5-(4-pyridinyl)-1,2,4-oxadiazol-3-yl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-ethoxy-6-methyl-3-[5-(4-pyridinyl)-1,2,4-oxadiazol-3-yl]- [ACD/Index Name]
2-ethoxy-6-methyl-3-(5-(4-pyridyl)(1,2,4-oxadiazol-3-yl))pyridine
2-Ethoxy-6-methyl-3-(5-pyridin-4-yl-[1,2,4]oxadiazol-3-yl)-pyridine
2-ethoxy-6-methyl-3-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]pyridine
3-(2-ethoxy-6-methyl-3-pyridyl)-5-(4-pyridyl)-1,2,4-oxadiazole
3-(2-ethoxy-6-methylpyridin-3-yl)-5-pyridin-4-yl-1,2,4-oxadiazole
701931-40-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3684/0156301 [DBID]
MLS000064353 [DBID]
SDCCGMLS-0037122.P002 [DBID]
SMR000076576 [DBID]
ZINC00498737 [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: 467.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 236.8±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.41
ACD/KOC (pH 5.5): 534.28
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.41
ACD/KOC (pH 7.4): 534.31
Polar Surface Area: 74 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 232.5±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  126.3
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  643.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.999E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -11.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4906
   Biowin2 (Non-Linear Model)     :   0.1899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0140  (months      )
   Biowin4 (Primary Survey Model) :   3.4116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1411
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2983
 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):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 13.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  9.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5624 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.012E+004
      Log Koc:  4.479 

 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 = 1.185 (BCF = 15.3)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.261E+009  hours   (2.192E+008 days)
    Half-Life from Model Lake : 5.739E+010  hours   (2.391E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       1.94e-006       13.8         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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