ChemSpider 2D Image | 2-(4-tert-butylphenyl)-5-{[2-(morpholin-4-yl)ethyl]amino}-1,3-oxazole-4-carbonitrile | C20H26N4O2

2-(4-tert-butylphenyl)-5-{[2-(morpholin-4-yl)ethyl]amino}-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID3129801

More details:






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

2-(4-tert-butylphenyl)-5-{[2-(morpholin-4-yl)ethyl]amino}-1,3-oxazole-4-carbonitrile
2-[4-(2-Methyl-2-propanyl)phenyl]-5-{[2-(4-morpholinyl)ethyl]amino}-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenyl]-5-{[2-(4-morpholinyl)ethyl]amino}-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[4-(2-Méthyl-2-propanyl)phényl]-5-{[2-(4-morpholinyl)éthyl]amino}-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[4-(1,1-dimethylethyl)phenyl]-5-[[2-(4-morpholinyl)ethyl]amino]- [ACD/Index Name]
2-(4-tert-butylphenyl)-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile
2-(4-tert-Butyl-phenyl)-5-(2-morpholin-4-yl-ethylamino)-oxazole-4-carbonitrile
2-[4-(tert-butyl)phenyl]-5-[(2-morpholin-4-ylethyl)amino]-1,3-oxazole-4-carbonitrile
845661-45-2 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 550.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 286.7±32.9 °C
    Index of Refraction: 1.582
    Molar Refractivity: 99.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 1.16
    ACD/BCF (pH 5.5): 2.35
    ACD/KOC (pH 5.5): 29.76
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 29.73
    ACD/KOC (pH 7.4): 376.71
    Polar Surface Area: 74 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 55.1±5.0 dyne/cm
    Molar Volume: 299.1±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) =  2.93
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  479.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  203.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
        Subcooled liquid VP: 8.88E-008 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):  102.1
           log Kow used: 2.93 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  791.81 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.72E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.299E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.93  (KowWin est)
      Log Kaw used:  -14.715  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.645
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0845
       Biowin2 (Non-Linear Model)     :   0.0013
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7230  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7116  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2323
       Biowin6 (MITI Non-Linear Model):   0.0010
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1566
     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):  1.18E-005 Pa (8.88E-008 mm Hg)
      Log Koa (Koawin est  ): 17.645
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.253 
           Octanol/air (Koa) model:  1.08E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.901 
           Mackay model           :  0.953 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 174.7830 E-12 cm3/molecule-sec
          Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.734 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9848
          Log Koc:  3.993 
    
     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 = 1.553 (BCF = 35.74)
           log Kow used: 2.93 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.335E+013  hours   (9.731E+011 days)
        Half-Life from Model Lake : 2.548E+014  hours   (1.062E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.14  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.02  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       1.48e-009       1.47         1000       
       Water     7.33            4.32e+003    1000       
       Soil      92.5            8.64e+003    1000       
       Sediment  0.173           3.89e+004    0          
         Persistence Time: 6.27e+003 hr
    
    
    
    
                        

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