ChemSpider 2D Image | 4-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine | C14H17N3O

4-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine

  • Molecular FormulaC14H17N3O
  • Average mass243.304 Da
  • Monoisotopic mass243.137161 Da
  • ChemSpider ID710751

More details:

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

244272-25-1 [RN]
4-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin [German] [ACD/IUPAC Name]
4-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine [ACD/IUPAC Name]
4-[3-(4-Méthylphényl)-1,2,4-oxadiazol-5-yl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]- [ACD/Index Name]
[40288-65-1] [RN]
3-(4-methylphenyl)-5-(4-piperidyl)-1,2,4-oxadiazole
3-(4-methylphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
4-(3-p-Tolyl-[1,2,4]oxadiazol-5-yl)-piperidine
40288-65-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01910077 [DBID]
Peakdale1_002610 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 401.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 196.8±31.5 °C
    Index of Refraction: 1.545
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): -0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.49
    Polar Surface Area: 51 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 217.5±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-006  (Modified Grain method)
    Subcooled liquid VP: 2.46E-005 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):  941.2
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3269.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.014E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -7.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8949
   Biowin2 (Non-Linear Model)     :   0.8603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1651
   Biowin6 (MITI Non-Linear Model):   0.0580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3015
 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):  0.00328 Pa (2.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000915 
       Octanol/air (Koa) model:  0.00851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.032 
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  0.405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.4176 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.268E+004
      Log Koc:  4.103 

 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 = 1.505 (BCF = 31.96)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.787E+006  hours   (7.447E+004 days)
    Half-Life from Model Lake :  1.95E+007  hours   (8.124E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.004           2.61         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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