ChemSpider 2D Image | 2-(4-Methoxyphenyl)-5-(4-phenyl-1-piperazinyl)-1,3-oxazole-4-carbonitrile | C21H20N4O2

2-(4-Methoxyphenyl)-5-(4-phenyl-1-piperazinyl)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC21H20N4O2
  • Average mass360.409 Da
  • Monoisotopic mass360.158630 Da
  • ChemSpider ID1103753

More details:






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

2-(4-Methoxyphenyl)-5-(4-phenyl-1-piperazinyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-5-(4-phenyl-1-piperazinyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-5-(4-phényl-1-pipérazinyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
4-Oxazolecarbonitrile, 2-(4-methoxyphenyl)-5-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
2-(4-methoxyphenyl)-5-(4-phenylpiperazinyl)-1,3-oxazole-4-carbonitrile
613651-42-6 [RN]

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

MLS000115107 [DBID]
SMR000092335 [DBID]
ZINC01144711 [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: 585.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.2±32.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 101.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 54.39
    ACD/KOC (pH 5.5): 560.41
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.15
    ACD/KOC (pH 7.4): 743.40
    Polar Surface Area: 66 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 67.6±5.0 dyne/cm
    Molar Volume: 275.5±5.0 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) =  3.50
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  506.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  215.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.73E-010  (Modified Grain method)
        Subcooled liquid VP: 1.86E-008 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):  2.98
           log Kow used: 3.50 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6218 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.34E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.753E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.50  (KowWin est)
      Log Kaw used:  -12.865  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.365
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7324
       Biowin2 (Non-Linear Model)     :   0.8944
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7746  (months      )
       Biowin4 (Primary Survey Model) :   2.7686  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1096
       Biowin6 (MITI Non-Linear Model):   0.0026
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.3359
     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):  2.48E-006 Pa (1.86E-008 mm Hg)
      Log Koa (Koawin est  ): 16.365
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.21 
           Octanol/air (Koa) model:  5.69E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.978 
           Mackay model           :  0.99 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 212.7574 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.603 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.109E+005
          Log Koc:  5.045 
    
     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 = 1.996 (BCF = 99.01)
           log Kow used: 3.50 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.328E+011  hours   (1.387E+010 days)
        Half-Life from Model Lake :  3.63E+012  hours   (1.513E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.03  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    12.85  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       1.1e-006        1.21         1000       
       Water     9.2             1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.792           1.3e+004     0          
         Persistence Time: 2.83e+003 hr
    
    
    
    
                        

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