ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-N-(2-pyridinylmethyl)-1,2,4-oxadiazole-5-carboxamide | C17H16N4O4

3-(3,4-Dimethoxyphenyl)-N-(2-pyridinylmethyl)-1,2,4-oxadiazole-5-carboxamide

  • Molecular FormulaC17H16N4O4
  • Average mass340.333 Da
  • Monoisotopic mass340.117157 Da
  • ChemSpider ID1242309

More details:

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

1,2,4-Oxadiazole-5-carboxamide, 3-(3,4-dimethoxyphenyl)-N-(2-pyridinylmethyl)- [ACD/Index Name]
3-(3,4-Dimethoxyphenyl)-N-(2-pyridinylmethyl)-1,2,4-oxadiazol-5-carboxamid [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-N-(2-pyridinylmethyl)-1,2,4-oxadiazole-5-carboxamide [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-N-(2-pyridinylméthyl)-1,2,4-oxadiazole-5-carboxamide [French] [ACD/IUPAC Name]
[3-(3,4-dimethoxyphenyl)(1,2,4-oxadiazol-5-yl)]-N-(2-pyridylmethyl)carboxamide
3-(3,4-Dimethoxy-phenyl)-[1,2,4]oxadiazole-5-carboxylic acid (pyridin-2-ylmethyl)-amide
3-(3,4-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
704876-72-2 [RN]

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

A3689/0156518 [DBID]
ZINC01428906 [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: 1.582
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.61
    ACD/KOC (pH 5.5): 112.23
    ACD/LogD (pH 7.4): 0.81
    ACD/BCF (pH 7.4): 1.74
    ACD/KOC (pH 7.4): 34.78
    Polar Surface Area: 99 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 266.2±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-011  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  1.194e+004
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -16.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9049
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0624  (months      )
   Biowin4 (Primary Survey Model) :   3.6976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1859
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4308
 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):  5.69E-007 Pa (4.27E-009 mm Hg)
  Log Koa (Koawin est  ): 17.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27 
       Octanol/air (Koa) model:  1.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2227 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3457
      Log Koc:  3.539 

 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 = 0.268 (BCF = 1.852)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.797E+015  hours   (7.488E+013 days)
    Half-Life from Model Lake : 1.961E+016  hours   (8.169E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.87e-009       5.32         1000       
   Water     39.4            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement