ChemSpider 2D Image | N-{[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-fluoro-N-methylbenzamide | C19H18FN3O4

N-{[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-fluoro-N-methylbenzamide

  • Molecular FormulaC19H18FN3O4
  • Average mass371.362 Da
  • Monoisotopic mass371.128143 Da
  • ChemSpider ID4985632

More details:

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

Benzamide, N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-fluoro-N-methyl- [ACD/Index Name]
N-{[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-fluor-N-methylbenzamid [German] [ACD/IUPAC Name]
N-{[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-fluoro-N-methylbenzamide [ACD/IUPAC Name]
N-{[3-(3,4-Diméthoxyphényl)-1,2,4-oxadiazol-5-yl]méthyl}-2-fluoro-N-méthylbenzamide [French] [ACD/IUPAC Name]
879563-51-6 [RN]
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-fluoro-N-methylbenzamide
N-[3-(3,4-Dimethoxy-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-2-fluoro-N-methyl-benzamide

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

BAS 13318804 [DBID]
ZINC04943477 [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: 552.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 288.0±32.9 °C
    Index of Refraction: 1.568
    Molar Refractivity: 95.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.49
    ACD/KOC (pH 5.5): 382.74
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.49
    ACD/KOC (pH 7.4): 382.74
    Polar Surface Area: 78 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 292.2±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-010  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  140.1
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -13.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2347
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8011  (months      )
   Biowin4 (Primary Survey Model) :   3.6851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1448
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2898
 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):  4.96E-006 Pa (3.72E-008 mm Hg)
  Log Koa (Koawin est  ): 15.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.605 
       Octanol/air (Koa) model:  300 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5874 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7099
      Log Koc:  3.851 

 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 = 0.667 (BCF = 4.642)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.562E+011  hours   (3.984E+010 days)
    Half-Life from Model Lake : 1.043E+013  hours   (4.346E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       3.25e-007       4.31         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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