ChemSpider 2D Image | 3-[3-(2-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)propanamide | C16H13ClN4O2

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

  • Molecular FormulaC16H13ClN4O2
  • Average mass328.753 Da
  • Monoisotopic mass328.072693 Da
  • ChemSpider ID1517750

More details:

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

1,2,4-Oxadiazole-5-propanamide, 3-(2-chlorophenyl)-N-3-pyridinyl- [ACD/Index Name]
3-[3-(2-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)propanamide [ACD/IUPAC Name]
3-[3-(2-Chlorophényl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)propanamide [French] [ACD/IUPAC Name]
3-[3-(2-Chlorphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)propanamid [German] [ACD/IUPAC Name]
3-[3-(2-chlorophenyl)(1,2,4-oxadiazol-5-yl)]-N-(3-pyridyl)propanamide
3-[3-(2-Chloro-phenyl)-[1,2,4]oxadiazol-5-yl]-N-pyridin-3-yl-propionamide
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-yl)propanamide
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-3-pyridinylpropanamide
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-pyridin-3-ylpropanamide
850737-21-2 [RN]

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

BAS 10135293 [DBID]
ZINC02402563 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.635
    Molar Refractivity: 85.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 32.50
    ACD/KOC (pH 5.5): 404.10
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.34
    ACD/KOC (pH 7.4): 464.23
    Polar Surface Area: 81 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 239.4±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.69E-011  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  33.18
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1567.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -14.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5189
   Biowin2 (Non-Linear Model)     :   0.1146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9228  (months      )
   Biowin4 (Primary Survey Model) :   3.3262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1071
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3522
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 16.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  1.8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8494 E-12 cm3/molecule-sec
      Half-Life =     0.903 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.087E+004
      Log Koc:  4.036 

 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 = 1.463 (BCF = 29.02)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.938E+012  hours   (2.057E+011 days)
    Half-Life from Model Lake : 5.386E+013  hours   (2.244E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       1.27e-007       21.7         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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