ChemSpider 2D Image | 3-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(1-piperidinyl)-1-propanone | C16H18ClN3O2

3-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(1-piperidinyl)-1-propanone

  • Molecular FormulaC16H18ClN3O2
  • Average mass319.786 Da
  • Monoisotopic mass319.108765 Da
  • ChemSpider ID2411306

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

1-Propanone, 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(1-piperidinyl)- [ACD/Index Name]
3-[3-(4-Chloro-phenyl)-[1,2,4]oxadiazol-5-yl]-1-piperidin-1-yl-propan-1-one
3-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(1-piperidinyl)-1-propanone [ACD/IUPAC Name]
3-[3-(4-Chlorophényl)-1,2,4-oxadiazol-5-yl]-1-(1-pipéridinyl)-1-propanone [French] [ACD/IUPAC Name]
3-[3-(4-Chlorphenyl)-1,2,4-oxadiazol-5-yl]-1-(1-piperidinyl)-1-propanon [German] [ACD/IUPAC Name]
3-[3-(4-chlorophenyl)(1,2,4-oxadiazol-5-yl)]-1-piperidylpropan-1-one
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(piperidin-1-yl)propan-1-one
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
862192-00-5 [RN]
AC1MKM7V
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10135207 [DBID]
ZINC04384119 [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: 514.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.2±32.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 82.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 241.76
    ACD/KOC (pH 5.5): 1768.62
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 241.76
    ACD/KOC (pH 7.4): 1768.62
    Polar Surface Area: 59 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 252.5±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-009  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  16.95
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -10.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6777
   Biowin2 (Non-Linear Model)     :   0.4306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1568  (months      )
   Biowin4 (Primary Survey Model) :   3.3579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0188
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2116
 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):  6.49E-005 Pa (4.87E-007 mm Hg)
  Log Koa (Koawin est  ): 13.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0462 
       Octanol/air (Koa) model:  6.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.625 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1527 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.991E+004
      Log Koc:  4.299 

 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 = 1.774 (BCF = 59.39)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.074E+008  hours   (2.948E+007 days)
    Half-Life from Model Lake : 7.717E+009  hours   (3.216E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       2.42e-005       6.73         1000       
   Water     9.9             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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