ChemSpider 2D Image | 2-[(4-Bromophenoxy)methyl]-5-[4-(4-methoxyphenyl)-1-piperazinyl]-1,3-oxazole-4-carbonitrile | C22H21BrN4O3

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

  • Molecular FormulaC22H21BrN4O3
  • Average mass469.331 Da
  • Monoisotopic mass468.079681 Da
  • ChemSpider ID995699

More details:

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

2-[(4-Bromophenoxy)methyl]-5-[4-(4-methoxyphenyl)-1-piperazinyl]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[(4-Bromophénoxy)méthyl]-5-[4-(4-méthoxyphényl)-1-pipérazinyl]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-[(4-bromophenoxy)methyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
2-[(4-Bromphenoxy)methyl]-5-[4-(4-methoxyphenyl)-1-piperazinyl]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[(4-bromophenoxy)methyl]-5-[4-(4-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
2-(4-Bromo-phenoxymethyl)-5-[4-(4-methoxy-phenyl)-piperazin-1-yl]-oxazole-4-carbonitrile
2-[(4-bromophenoxy)methyl]-5-[4-(4-methoxyphenyl)piperazinyl]-1,3-oxazole-4-carbonitrile
573698-41-6 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 652.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.6±31.5 °C
    Index of Refraction: 1.668
    Molar Refractivity: 115.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 45.56
    ACD/KOC (pH 5.5): 399.36
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 125.13
    ACD/KOC (pH 7.4): 1096.71
    Polar Surface Area: 75 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 71.2±5.0 dyne/cm
    Molar Volume: 310.3±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-012  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  0.1035
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.740E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -14.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5741
   Biowin2 (Non-Linear Model)     :   0.3455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3178  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5301  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1356
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2880
 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):  2.32E-007 Pa (1.74E-009 mm Hg)
  Log Koa (Koawin est  ): 18.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  1.91E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.2975 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 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    :  1.362E+005
      Log Koc:  5.134 

 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 = 2.700 (BCF = 501.2)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.532E+013  hours   (6.383E+011 days)
    Half-Life from Model Lake : 1.671E+014  hours   (6.963E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       1.06e-007       1.34         1000       
   Water     3.66            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  4.58            3.89e+004    0          
     Persistence Time: 8.49e+003 hr

    Click to predict properties on the Chemicalize site


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