ChemSpider 2D Image | 3-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(1-piperidinyl)-1-propanone | C17H21N3O3

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

  • Molecular FormulaC17H21N3O3
  • Average mass315.367 Da
  • Monoisotopic mass315.158295 Da
  • ChemSpider ID1527410

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

1-Propanone, 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(1-piperidinyl)- [ACD/Index Name]
3-[3-(4-Methoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-1-piperidin-1-yl-propan-1-one
3-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(1-piperidinyl)-1-propanon [German] [ACD/IUPAC Name]
3-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(1-piperidinyl)-1-propanone [ACD/IUPAC Name]
3-[3-(4-Méthoxyphényl)-1,2,4-oxadiazol-5-yl]-1-(1-pipéridinyl)-1-propanone [French] [ACD/IUPAC Name]
1-{3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidine
3-[3-(4-methoxyphenyl)(1,2,4-oxadiazol-5-yl)]-1-piperidylpropan-1-one
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(piperidin-1-yl)propan-1-one
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
850761-66-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10135007 [DBID]
ZINC02423356 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 523.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.2±32.9 °C
    Index of Refraction: 1.553
    Molar Refractivity: 84.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.46
    ACD/KOC (pH 5.5): 753.96
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.46
    ACD/KOC (pH 7.4): 753.96
    Polar Surface Area: 68 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 264.5±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-009  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  54.53
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  342.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.985E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -11.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9941
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2214
   Biowin6 (MITI Non-Linear Model):   0.0845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7109
 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):  4.89E-005 Pa (3.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0613 
       Octanol/air (Koa) model:  22.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3557 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8749
      Log Koc:  3.942 

 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 = 1.340 (BCF = 21.86)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.811E+009  hours   (3.671E+008 days)
    Half-Life from Model Lake : 9.613E+010  hours   (4.005E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       3.88e-006       4.81         1000       
   Water     14.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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