ChemSpider 2D Image | 2-[(3-Chlorophenoxy)methyl]-5-(4-phenyl-1-piperazinyl)-1,3-oxazole-4-carbonitrile | C21H19ClN4O2

2-[(3-Chlorophenoxy)methyl]-5-(4-phenyl-1-piperazinyl)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC21H19ClN4O2
  • Average mass394.854 Da
  • Monoisotopic mass394.119659 Da
  • ChemSpider ID578107

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

2-[(3-Chlorophenoxy)methyl]-5-(4-phenyl-1-piperazinyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[(3-Chlorophénoxy)méthyl]-5-(4-phényl-1-pipérazinyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-[(3-Chlorphenoxy)methyl]-5-(4-phenyl-1-piperazinyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[(3-chlorophenoxy)methyl]-5-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
2-(3-Chloro-phenoxymethyl)-5-(4-phenyl-piperazin-1-yl)-oxazole-4-carbonitrile
2-[(3-chlorophenoxy)methyl]-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
2-[(3-chlorophenoxy)methyl]-5-(4-phenylpiperazinyl)-1,3-oxazole-4-carbonitrile
646992-09-8 [RN]
AC1LDBT1
AGN-PC-0JULUP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42287483 [DBID]
MLS000080472 [DBID]
SMR000036650 [DBID]
ZINC04074952 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 600.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 317.0±31.5 °C
    Index of Refraction: 1.665
    Molar Refractivity: 106.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 180.10
    ACD/KOC (pH 5.5): 1317.35
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 240.85
    ACD/KOC (pH 7.4): 1761.66
    Polar Surface Area: 66 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 69.8±5.0 dyne/cm
    Molar Volume: 286.8±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) =  4.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  511.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  217.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.24E-010  (Modified Grain method)
        Subcooled liquid VP: 1.42E-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):  0.5763
           log Kow used: 4.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.56844 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.60E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.118E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.09  (KowWin est)
      Log Kaw used:  -12.973  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.063
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5336
       Biowin2 (Non-Linear Model)     :   0.4090
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4919  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.5535  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2620
       Biowin6 (MITI Non-Linear Model):   0.0007
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.6660
     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):  1.89E-006 Pa (1.42E-008 mm Hg)
      Log Koa (Koawin est  ): 17.063
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.58 
           Octanol/air (Koa) model:  2.84E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.983 
           Mackay model           :  0.992 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 219.2155 E-12 cm3/molecule-sec
          Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.586 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.913E+005
          Log Koc:  5.282 
    
     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 = 2.449 (BCF = 281)
           log Kow used: 4.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.475E+011  hours   (1.864E+010 days)
        Half-Life from Model Lake : 4.881E+012  hours   (2.034E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              34.34  percent
        Total biodegradation:        0.35  percent
        Total sludge adsorption:    33.98  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       3.93e-007       1.17         1000       
       Water     3.96            4.32e+003    1000       
       Soil      93.9            8.64e+003    1000       
       Sediment  2.15            3.89e+004    0          
         Persistence Time: 8.19e+003 hr
    
    
    
    
                        

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