ChemSpider 2D Image | 1-(4-Methoxyphenyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine | C20H22N4O2

1-(4-Methoxyphenyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine

  • Molecular FormulaC20H22N4O2
  • Average mass350.414 Da
  • Monoisotopic mass350.174286 Da
  • ChemSpider ID1654643

More details:

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

1-(4-Methoxy-phenyl)-4-(3-phenyl-[1,2,4]oxadiazol-5-ylmethyl)-piperazine
1-(4-Methoxyphenyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-4-[(3-phényl-1,2,4-oxadiazol-5-yl)méthyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(4-methoxyphenyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]- [ACD/Index Name]
5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
708285-75-0 [RN]

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

BAS 08979825 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 539.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 279.9±32.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 98.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 12.34
    ACD/KOC (pH 5.5): 90.78
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 190.64
    ACD/KOC (pH 7.4): 1402.60
    Polar Surface Area: 55 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 289.6±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  321.9
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  557.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.034E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -11.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4302
   Biowin2 (Non-Linear Model)     :   0.0858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8791  (months      )
   Biowin4 (Primary Survey Model) :   2.8482  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2072
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3433
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 14.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  72.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.4102 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.696E+004
      Log Koc:  4.431 

 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 = 1.365 (BCF = 23.15)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.761E+010  hours   (1.15E+009 days)
    Half-Life from Model Lake : 3.012E+011  hours   (1.255E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       2.66e-006       1.02         1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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