ChemSpider 2D Image | 2-Ethoxy-3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)pyridine | C22H18FN3O2

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

  • Molecular FormulaC22H18FN3O2
  • Average mass375.396 Da
  • Monoisotopic mass375.138306 Da
  • ChemSpider ID1449362

More details:

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

2-Ethoxy-3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)pyridine [ACD/IUPAC Name]
2-Éthoxy-3-[5-(2-fluorophényl)-1,2,4-oxadiazol-3-yl]-6-(4-méthylphényl)pyridine [French] [ACD/IUPAC Name]
2-Ethoxy-3-[5-(2-fluorphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)pyridin [German] [ACD/IUPAC Name]
Pyridine, 2-ethoxy-3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)- [ACD/Index Name]
3-[2-ethoxy-6-(4-methylphenyl)pyridin-3-yl]-5-(2-fluorophenyl)-1,2,4-oxadiazole
847378-15-8 [RN]

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

NCGC00101750-01 [DBID]
ZINC02244812 [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: 523.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 270.4±32.9 °C
    Index of Refraction: 1.580
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.75
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3147.13
    ACD/KOC (pH 5.5): 11102.02
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3147.14
    ACD/KOC (pH 7.4): 11102.03
    Polar Surface Area: 61 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 308.7±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-011  (Modified Grain method)
    Subcooled liquid VP: 7.79E-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):  0.07158
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.120E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2092
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6155  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0521
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2755
 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):  1.04E-006 Pa (7.79E-009 mm Hg)
  Log Koa (Koawin est  ): 14.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89 
       Octanol/air (Koa) model:  187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2710 E-12 cm3/molecule-sec
      Half-Life =     0.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.881E+006
      Log Koc:  6.274 

 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 = 3.612 (BCF = 4096)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.863E+007  hours   (3.693E+006 days)
    Half-Life from Model Lake : 9.668E+008  hours   (4.028E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.0024          12.1         1000       
   Water     1.81            4.32e+003    1000       
   Soil      68              8.64e+003    1000       
   Sediment  30.2            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement