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Search term: CEBZIYGQLZHAII (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(3-Chlorophenyl)-5-[4-(4-methoxyphenyl)-1-piperazinyl]-4-oxazolecarbonitrile | C21H19ClN4O2

2-(3-Chlorophenyl)-5-[4-(4-methoxyphenyl)-1-piperazinyl]-4-oxazolecarbonitrile

  • Molecular FormulaC21H19ClN4O2
  • Average mass394.854 Da
  • Monoisotopic mass394.119659 Da
  • ChemSpider ID1530073

More details:

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

2-(3-Chlorophenyl)-5-[4-(4-methoxyphenyl)-1-piperazinyl]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-(3-Chlorophényl)-5-[4-(4-méthoxyphényl)-1-pipérazinyl]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-(3-Chlorophenyl)-5-[4-(4-methoxyphenyl)-1-piperazinyl]-4-oxazolecarbonitrile
2-(3-Chlorphenyl)-5-[4-(4-methoxyphenyl)-1-piperazinyl]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-(3-chlorophenyl)-5-[4-(4-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
848728-93-8 [RN]
2-(3-chlorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
2-(3-Chloro-phenyl)-5-[4-(4-methoxy-phenyl)-piperazin-1-yl]-oxazole-4-carbonitrile
AC1M0HF1
AGN-PC-0KBA2L
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02429004 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 627.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.5±34.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 106.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 68.75
    ACD/KOC (pH 5.5): 543.59
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 180.14
    ACD/KOC (pH 7.4): 1424.25
    Polar Surface Area: 66 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 69.7±5.0 dyne/cm
    Molar Volume: 286.3±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-011  (Modified Grain method)
    Subcooled liquid VP: 6.22E-009 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):  0.516
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58391 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.571E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -12.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4055
   Biowin2 (Non-Linear Model)     :   0.1027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4699  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5486  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2141
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8609
 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):  8.29E-007 Pa (6.22E-009 mm Hg)
  Log Koa (Koawin est  ): 17.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62 
       Octanol/air (Koa) model:  3.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.1924 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.797E+005
      Log Koc:  5.255 

 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 = 2.492 (BCF = 310.4)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.691E+011  hours   (1.955E+010 days)
    Half-Life from Model Lake : 5.118E+012  hours   (2.132E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       8.71e-007       1.42         1000       
   Water     3.91            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.48            3.89e+004    0          
     Persistence Time: 8.24e+003 hr

    Click to predict properties on the Chemicalize site


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