ChemSpider 2D Image | 2-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)benzamide | C21H16N4O3

2-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)benzamide

  • Molecular FormulaC21H16N4O3
  • Average mass372.377 Da
  • Monoisotopic mass372.122253 Da
  • ChemSpider ID2793659

More details:

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

2-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)benzamid [German] [ACD/IUPAC Name]
2-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)benzamide [ACD/IUPAC Name]
2-[3-(2-Méthoxyphényl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-3-pyridinyl- [ACD/Index Name]
2-[3-(2-Methoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-N-pyridin-3-yl-benzamide
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-yl)benzamide
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pyridin-3-ylbenzamide
862193-60-0 [RN]

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

MLS000558930 [DBID]
SMR000149246 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.644
    Molar Refractivity: 103.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 71.51
    ACD/KOC (pH 5.5): 717.93
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.28
    ACD/KOC (pH 7.4): 795.89
    Polar Surface Area: 90 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 285.3±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-013  (Modified Grain method)
    Subcooled liquid VP: 1.01E-010 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):  5.54
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.627E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -16.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7578
   Biowin2 (Non-Linear Model)     :   0.7354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0497  (months      )
   Biowin4 (Primary Survey Model) :   3.5743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0083
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1374
 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):  1.35E-008 Pa (1.01E-010 mm Hg)
  Log Koa (Koawin est  ): 19.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  223 
       Octanol/air (Koa) model:  6.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6360 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.258E+004
      Log Koc:  4.354 

 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 = 1.926 (BCF = 84.34)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.65E+014  hours   (1.937E+013 days)
    Half-Life from Model Lake : 5.072E+015  hours   (2.113E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       1.82e-007       10           1000       
   Water     9.38            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.643           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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