ChemSpider 2D Image | 2-(4-tert-butylphenyl)-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile | C24H26N4O

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

  • Molecular FormulaC24H26N4O
  • Average mass386.489 Da
  • Monoisotopic mass386.210663 Da
  • ChemSpider ID4412472

More details:

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

2-(4-tert-butylphenyl)-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
2-[4-(2-Methyl-2-propanyl)phenyl]-5-(4-phenyl-1-piperazinyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenyl]-5-(4-phenyl-1-piperazinyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[4-(2-Méthyl-2-propanyl)phényl]-5-(4-phényl-1-pipérazinyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[4-(1,1-dimethylethyl)phenyl]-5-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
2-(4-tert-Butyl-phenyl)-5-(4-phenyl-piperazin-1-yl)-oxazole-4-carbonitrile
2-[4-(tert-butyl)phenyl]-5-(4-phenylpiperazinyl)-1,3-oxazole-4-carbonitrile
847854-97-1 [RN]

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

ZINC05271743 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 575.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.8±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 113.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 886.14
    ACD/KOC (pH 5.5): 4126.03
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1180.15
    ACD/KOC (pH 7.4): 5494.99
    Polar Surface Area: 56 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 60.1±5.0 dyne/cm
    Molar Volume: 318.3±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-011  (Modified Grain method)
    Subcooled liquid VP: 9.68E-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):  0.05663
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.996E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -11.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4042
   Biowin2 (Non-Linear Model)     :   0.0993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5630  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5004  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3140
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0073
 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):  1.29E-006 Pa (9.68E-009 mm Hg)
  Log Koa (Koawin est  ): 16.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32 
       Octanol/air (Koa) model:  8.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.8868 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.112E+006
      Log Koc:  6.046 

 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 = 3.404 (BCF = 2533)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.884E+009  hours   (3.285E+008 days)
    Half-Life from Model Lake : 8.601E+010  hours   (3.584E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       2.55e-005       1.27         1000       
   Water     2.3             4.32e+003    1000       
   Soil      75.1            8.64e+003    1000       
   Sediment  22.6            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

    Click to predict properties on the Chemicalize site


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