ChemSpider 2D Image | N-{2-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methylpropanamide | C14H16ClN3O2

N-{2-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methylpropanamide

  • Molecular FormulaC14H16ClN3O2
  • Average mass293.749 Da
  • Monoisotopic mass293.093109 Da
  • ChemSpider ID4079404

More details:






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

N-{2-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methylpropanamide [ACD/IUPAC Name]
N-{2-[3-(4-Chlorophényl)-1,2,4-oxadiazol-5-yl]éthyl}-2-méthylpropanamide [French] [ACD/IUPAC Name]
N-{2-[3-(4-Chlorphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methylpropanamid [German] [ACD/IUPAC Name]
Propanamide, N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl- [ACD/Index Name]
876666-65-8 [RN]
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropanamide
N-{2-[3-(4-chlorophenyl)(1,2,4-oxadiazol-5-yl)]ethyl}-2-methylpropanamide
N-{2-[3-(4-Chloro-phenyl)-[1,2,4]oxadiazol-5-yl]-ethyl}-isobutyramide

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

BAS 12529855 [DBID]
ZINC04502208 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.542
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.57
    ACD/KOC (pH 5.5): 577.12
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.57
    ACD/KOC (pH 7.4): 577.12
    Polar Surface Area: 68 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 241.1±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) =  2.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  453.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  190.65  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.59E-009  (Modified Grain method)
        Subcooled liquid VP: 4.14E-007 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):  88.8
           log Kow used: 2.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  622.12 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.15E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.304E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.55  (KowWin est)
      Log Kaw used:  -10.328  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.878
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6901
       Biowin2 (Non-Linear Model)     :   0.5226
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2143  (months      )
       Biowin4 (Primary Survey Model) :   3.3955  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0522
       Biowin6 (MITI Non-Linear Model):   0.0103
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9366
     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):  5.52E-005 Pa (4.14E-007 mm Hg)
      Log Koa (Koawin est  ): 12.878
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0543 
           Octanol/air (Koa) model:  1.85 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.663 
           Mackay model           :  0.813 
           Octanol/air (Koa) model:  0.993 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.8638 E-12 cm3/molecule-sec
          Half-Life =     0.567 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.804 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6390
          Log Koc:  3.805 
    
     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 = 1.263 (BCF = 18.32)
           log Kow used: 2.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.726E+008  hours   (3.636E+007 days)
        Half-Life from Model Lake : 9.519E+009  hours   (3.966E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.14  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       2.43e-005       13.6         1000       
       Water     14.1            1.44e+003    1000       
       Soil      85.8            2.88e+003    1000       
       Sediment  0.133           1.3e+004     0          
         Persistence Time: 2.41e+003 hr
    
    
    
    
                        

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