ChemSpider 2D Image | 3-(4-Fluorophenyl)-N-(4-methoxybenzyl)-1,2,4-oxadiazole-5-carboxamide | C17H14FN3O3

3-(4-Fluorophenyl)-N-(4-methoxybenzyl)-1,2,4-oxadiazole-5-carboxamide

  • Molecular FormulaC17H14FN3O3
  • Average mass327.310 Da
  • Monoisotopic mass327.101929 Da
  • ChemSpider ID4975069

More details:

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

1,2,4-Oxadiazole-5-carboxamide, 3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
3-(4-Fluorophenyl)-N-(4-methoxybenzyl)-1,2,4-oxadiazole-5-carboxamide [ACD/IUPAC Name]
3-(4-Fluorophényl)-N-(4-méthoxybenzyl)-1,2,4-oxadiazole-5-carboxamide [French] [ACD/IUPAC Name]
3-(4-Fluorphenyl)-N-(4-methoxybenzyl)-1,2,4-oxadiazol-5-carboxamid [German] [ACD/IUPAC Name]
[3-(4-fluorophenyl)(1,2,4-oxadiazol-5-yl)]-N-[(4-methoxyphenyl)methyl]carboxamide
3-(4-Fluoro-phenyl)-[1,2,4]oxadiazole-5-carboxylic acid 4-methoxy-benzylamide
3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
915878-95-4 [RN]

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

ZINC06746569 [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: 1.579
    Molar Refractivity: 84.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 69.97
    ACD/KOC (pH 5.5): 727.19
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 51.42
    ACD/KOC (pH 7.4): 534.38
    Polar Surface Area: 77 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 253.2±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-010  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  19.8
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.025E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -12.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1238
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9566  (months      )
   Biowin4 (Primary Survey Model) :   3.6715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0881
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4041
 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):  3.65E-006 Pa (2.74E-008 mm Hg)
  Log Koa (Koawin est  ): 15.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1026 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7705
      Log Koc:  3.887 

 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 = 1.673 (BCF = 47.06)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+011  hours   (4.871E+009 days)
    Half-Life from Model Lake : 1.275E+012  hours   (5.314E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       2.11e-006       6.1          1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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