ChemSpider 2D Image | 3-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-fluorophenyl)propanamide | C19H18FN3O4

3-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-fluorophenyl)propanamide

  • Molecular FormulaC19H18FN3O4
  • Average mass371.362 Da
  • Monoisotopic mass371.128143 Da
  • ChemSpider ID1527339

More details:






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

1,2,4-Oxadiazole-5-propanamide, 3-(3,4-dimethoxyphenyl)-N-(2-fluorophenyl)- [ACD/Index Name]
3-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-fluorophenyl)propanamide [ACD/IUPAC Name]
3-[3-(3,4-Diméthoxyphényl)-1,2,4-oxadiazol-5-yl]-N-(2-fluorophényl)propanamide [French] [ACD/IUPAC Name]
3-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-fluorphenyl)propanamid [German] [ACD/IUPAC Name]
850751-48-3 [RN]
AC1M09SE
AGN-PC-0KB87S
AKOS000633809
MCULE-9742968736
MolPort-002-017-299
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10135098 [DBID]
ZINC02423198 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.585
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.78
    ACD/KOC (pH 5.5): 763.57
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.78
    ACD/KOC (pH 7.4): 763.57
    Polar Surface Area: 86 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 286.5±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) =  2.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  535.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  229.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.23E-011  (Modified Grain method)
        Subcooled liquid VP: 3.47E-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):  77.82
           log Kow used: 2.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.1739 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.04E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.400E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.07  (KowWin est)
      Log Kaw used:  -13.432  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.502
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2894
       Biowin2 (Non-Linear Model)     :   0.0065
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7262  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1938
       Biowin6 (MITI Non-Linear Model):   0.0006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2987
     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):  4.63E-007 Pa (3.47E-009 mm Hg)
      Log Koa (Koawin est  ): 15.502
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.48 
           Octanol/air (Koa) model:  780 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  46.6691 E-12 cm3/molecule-sec
          Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.750 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5623
          Log Koc:  3.750 
    
     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 = 0.897 (BCF = 7.887)
           log Kow used: 2.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.248E+012  hours   (5.2E+010 days)
        Half-Life from Model Lake : 1.362E+013  hours   (5.673E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.31  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.22  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       1.49e-006       5.5          1000       
       Water     21.5            4.32e+003    1000       
       Soil      78.4            8.64e+003    1000       
       Sediment  0.0953          3.89e+004    0          
         Persistence Time: 3.2e+003 hr
    
    
    
    
                        

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