ChemSpider 2D Image | 5-(4-benzylpiperazin-1-yl)-2-(4-tert-butylphenyl)-1,3-oxazole-4-carbonitrile | C25H28N4O

5-(4-benzylpiperazin-1-yl)-2-(4-tert-butylphenyl)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC25H28N4O
  • Average mass400.516 Da
  • Monoisotopic mass400.226318 Da
  • ChemSpider ID2827414

More details:

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

4-Oxazolecarbonitrile, 2-[4-(1,1-dimethylethyl)phenyl]-5-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
5-(4-Benzyl-1-piperazinyl)-2-[4-(2-methyl-2-propanyl)phenyl]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-(4-Benzyl-1-piperazinyl)-2-[4-(2-methyl-2-propanyl)phenyl]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-(4-Benzyl-1-pipérazinyl)-2-[4-(2-méthyl-2-propanyl)phényl]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-(4-benzylpiperazin-1-yl)-2-(4-tert-butylphenyl)-1,3-oxazole-4-carbonitrile
2-[4-(tert-butyl)phenyl]-5-[4-benzylpiperazinyl]-1,3-oxazole-4-carbonitrile
5-(4-Benzyl-piperazin-1-yl)-2-(4-tert-butyl-phenyl)-oxazole-4-carbonitrile
847036-49-1 [RN]
AC1MSWHX
AGN-PC-0KWZTU
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 561.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.6±32.9 °C
    Index of Refraction: 1.626
    Molar Refractivity: 118.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 958.37
    ACD/KOC (pH 5.5): 4290.92
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1353.18
    ACD/KOC (pH 7.4): 6058.60
    Polar Surface Area: 56 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 58.8±5.0 dyne/cm
    Molar Volume: 334.4±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-011  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  1.088
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98819 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.642E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -12.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3975
   Biowin2 (Non-Linear Model)     :   0.0828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5320  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4801  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4114
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0147
 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):  6.53E-007 Pa (4.9E-009 mm Hg)
  Log Koa (Koawin est  ): 17.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59 
       Octanol/air (Koa) model:  9.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.8633 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.51E+006
      Log Koc:  6.179 

 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 = 3.077 (BCF = 1194)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.334E+011  hours   (9.726E+009 days)
    Half-Life from Model Lake : 2.546E+012  hours   (1.061E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       2.01e-006       1.9          1000       
   Water     3.05            4.32e+003    1000       
   Soil      84.8            8.64e+003    1000       
   Sediment  12.1            3.89e+004    0          
     Persistence Time: 9.26e+003 hr

    Click to predict properties on the Chemicalize site


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