ChemSpider 2D Image | 4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)butanamide | C17H15ClN4O2

4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)butanamide

  • Molecular FormulaC17H15ClN4O2
  • Average mass342.780 Da
  • Monoisotopic mass342.088348 Da
  • ChemSpider ID580759

More details:

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

1,2,4-Oxadiazole-5-butanamide, 3-(4-chlorophenyl)-N-3-pyridinyl- [ACD/Index Name]
4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)butanamide [ACD/IUPAC Name]
4-[3-(4-Chlorophényl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)butanamide [French] [ACD/IUPAC Name]
4-[3-(4-Chlorphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)butanamid [German] [ACD/IUPAC Name]
4-[3-(4-chlorophenyl)(1,2,4-oxadiazol-5-yl)]-N-(3-pyridyl)butanamide
4-[3-(4-Chloro-phenyl)-[1,2,4]oxadiazol-5-yl]-N-pyridin-3-yl-butyramide
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-yl)butanamide
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-pyridin-3-ylbutanamide
876723-67-0 [RN]

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

BAS 10847070 [DBID]
MLS000042476 [DBID]
SMR000048677 [DBID]
ZINC02359927 [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: 1.624
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 66.31
    ACD/KOC (pH 5.5): 670.38
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.28
    ACD/KOC (pH 7.4): 781.31
    Polar Surface Area: 81 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 255.9±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-011  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  10.41
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  474.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.828E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -13.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5122
   Biowin2 (Non-Linear Model)     :   0.0959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8918  (months      )
   Biowin4 (Primary Survey Model) :   3.3060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0995
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3262
 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):  7.81E-007 Pa (5.86E-009 mm Hg)
  Log Koa (Koawin est  ): 17.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84 
       Octanol/air (Koa) model:  4.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8360 E-12 cm3/molecule-sec
      Half-Life =     0.773 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.964E+004
      Log Koc:  4.293 

 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 = 1.841 (BCF = 69.32)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.803E+012  hours   (1.585E+011 days)
    Half-Life from Model Lake : 4.149E+013  hours   (1.729E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       3.15e-007       18.6         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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