ChemSpider 2D Image | 1-{[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine | C14H18N4O

1-{[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

  • Molecular FormulaC14H18N4O
  • Average mass258.319 Da
  • Monoisotopic mass258.148071 Da
  • ChemSpider ID10825138

More details:

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

1-{[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin [German] [ACD/IUPAC Name]
1-{[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine [ACD/IUPAC Name]
1-{[3-(4-Méthylphényl)-1,2,4-oxadiazol-5-yl]méthyl}pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]- [ACD/Index Name]
1-([3-(4-METHYLPHENYL)-1,2,4-OXADIAZOL-5-YL]METHYL)PIPERAZINE
1-{[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine hydrochloride
923767-43-5 [RN]
MFCD08691327 [MDL number]
MFCD22123330 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 420.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 208.1±31.5 °C
    Index of Refraction: 1.564
    Molar Refractivity: 72.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): -0.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.67
    Polar Surface Area: 54 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 222.7±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-007  (Modified Grain method)
    Subcooled liquid VP: 9.57E-006 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):  4.452e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1353e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.665E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6278
   Biowin2 (Non-Linear Model)     :   0.2323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1618  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0104
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3024
 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):  0.00128 Pa (9.57E-006 mm Hg)
  Log Koa (Koawin est  ): 12.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00235 
       Octanol/air (Koa) model:  0.263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0783 
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.7107 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9717
      Log Koc:  3.988 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.535E+009  hours   (2.723E+008 days)
    Half-Life from Model Lake : 7.129E+010  hours   (2.97E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.12e-006       1.36         1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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