ChemSpider 2D Image | 2-Ethoxy-3-[5-(2-furyl)-1,2,4-oxadiazol-3-yl]-6-phenylpyridine | C19H15N3O3

2-Ethoxy-3-[5-(2-furyl)-1,2,4-oxadiazol-3-yl]-6-phenylpyridine

  • Molecular FormulaC19H15N3O3
  • Average mass333.341 Da
  • Monoisotopic mass333.111328 Da
  • ChemSpider ID560693

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

2-Ethoxy-3-(5-furan-2-yl-[1,2,4]oxadiazol-3-yl)-6-phenyl-pyridine
2-Ethoxy-3-[5-(2-furyl)-1,2,4-oxadiazol-3-yl]-6-phenylpyridin [German] [ACD/IUPAC Name]
2-Ethoxy-3-[5-(2-furyl)-1,2,4-oxadiazol-3-yl]-6-phenylpyridine [ACD/IUPAC Name]
2-Éthoxy-3-[5-(2-furyl)-1,2,4-oxadiazol-3-yl]-6-phénylpyridine [French] [ACD/IUPAC Name]
Pyridine, 2-ethoxy-3-[5-(2-furanyl)-1,2,4-oxadiazol-3-yl]-6-phenyl- [ACD/Index Name]
2-ethoxy-3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-6-phenylpyridine
3-(2-ethoxy-6-phenyl-3-pyridyl)-5-(2-furyl)-1,2,4-oxadiazole
3-(2-ethoxy-6-phenylpyridin-3-yl)-5-(furan-2-yl)-1,2,4-oxadiazole
724744-56-3 [RN]
AC1LDC6Q
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-408/42609889 [DBID]
BAS 08315697 [DBID]
ChemDiv2_004946 [DBID]
MLS000071123 [DBID]
MLS000115663 [DBID]
SMR000014898 [DBID]
ZINC00387927 [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: 497.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 254.4±31.5 °C
    Index of Refraction: 1.580
    Molar Refractivity: 90.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 413.73
    ACD/KOC (pH 5.5): 2598.05
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 413.73
    ACD/KOC (pH 7.4): 2598.05
    Polar Surface Area: 74 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 271.1±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-010  (Modified Grain method)
    Subcooled liquid VP: 4.25E-008 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):  1.933
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -9.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6943
   Biowin2 (Non-Linear Model)     :   0.6647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2122  (months      )
   Biowin4 (Primary Survey Model) :   3.4301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0142
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8655
 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):  5.67E-006 Pa (4.25E-008 mm Hg)
  Log Koa (Koawin est  ): 13.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.529 
       Octanol/air (Koa) model:  10 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.9833 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.809E+005
      Log Koc:  5.581 

 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 = 2.551 (BCF = 355.8)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+008  hours   (4.481E+006 days)
    Half-Life from Model Lake : 1.173E+009  hours   (4.888E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.00132         2.88         1000       
   Water     8.27            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.22            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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