ChemSpider 2D Image | 2-[(4-Methoxyphenoxy)methyl]-5-[4-(4-methoxyphenyl)-1-piperazinyl]-1,3-oxazole-4-carbonitrile | C23H24N4O4

2-[(4-Methoxyphenoxy)methyl]-5-[4-(4-methoxyphenyl)-1-piperazinyl]-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC23H24N4O4
  • Average mass420.461 Da
  • Monoisotopic mass420.179749 Da
  • ChemSpider ID921218

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

2-[(4-Methoxyphenoxy)methyl]-5-[4-(4-methoxyphenyl)-1-piperazinyl]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-[(4-Methoxyphenoxy)methyl]-5-[4-(4-methoxyphenyl)-1-piperazinyl]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[(4-Méthoxyphénoxy)méthyl]-5-[4-(4-méthoxyphényl)-1-pipérazinyl]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[(4-methoxyphenoxy)methyl]-5-[4-(4-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
2-(4-Methoxy-phenoxymethyl)-5-[4-(4-methoxy-phenyl)-piperazin-1-yl]-oxazole-4-carbonitrile
2-[(4-methoxyphenoxy)methyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
2-[(4-methoxyphenoxy)methyl]-5-[4-(4-methoxyphenyl)piperazino]oxazole-4-carbonitrile
2-[(4-methoxyphenoxy)methyl]-5-[4-(4-methoxyphenyl)piperazinyl]-1,3-oxazole-4-carbonitrile
606947-34-6 [RN]
AC1LL81H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05509694 [DBID]
MLS000115278 [DBID]
SMR000092436 [DBID]
ZINC00794759 [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: 642.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 342.1±31.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 114.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 11.65
    ACD/KOC (pH 5.5): 149.88
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.37
    ACD/KOC (pH 7.4): 416.58
    Polar Surface Area: 84 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 65.7±5.0 dyne/cm
    Molar Volume: 319.3±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-011  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  1.032
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.578E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -15.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8396
   Biowin2 (Non-Linear Model)     :   0.9817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5036  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8313  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0387
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1896
 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):  3.52E-007 Pa (2.64E-009 mm Hg)
  Log Koa (Koawin est  ): 18.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52 
       Octanol/air (Koa) model:  1.99E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5649 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.632E+005
      Log Koc:  5.420 

 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 = 2.077 (BCF = 119.4)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.761E+013  hours   (4.067E+012 days)
    Half-Life from Model Lake : 1.065E+015  hours   (4.437E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       1.12e-008       1.25         1000       
   Water     4.58            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.677           3.89e+004    0          
     Persistence Time: 7.73e+003 hr

    Click to predict properties on the Chemicalize site


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