ChemSpider 2D Image | 2-(4-Methylphenyl)-5-{[2-(4-morpholinyl)ethyl]amino}-1,3-oxazole-4-carbonitrile | C17H20N4O2

2-(4-Methylphenyl)-5-{[2-(4-morpholinyl)ethyl]amino}-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC17H20N4O2
  • Average mass312.366 Da
  • Monoisotopic mass312.158630 Da
  • ChemSpider ID604339

More details:

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

2-(4-Methylphenyl)-5-{[2-(4-morpholinyl)ethyl]amino}-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)-5-{[2-(4-morpholinyl)ethyl]amino}-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-(4-Méthylphényl)-5-{[2-(4-morpholinyl)éthyl]amino}-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-(4-methylphenyl)-5-[[2-(4-morpholinyl)ethyl]amino]- [ACD/Index Name]
2-(4-methylphenyl)-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile
2-(4-methylphenyl)-5-[(2-morpholin-4-ylethyl)amino]-1,3-oxazole-4-carbonitrile
2-(4-methylphenyl)-5-{[2-(morpholin-4-yl)ethyl]amino}-1,3-oxazole-4-carbonitrile
459420-74-7 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 542.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.0±32.9 °C
    Index of Refraction: 1.603
    Molar Refractivity: 85.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): 0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.05
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 4.44
    ACD/KOC (pH 7.4): 96.19
    Polar Surface Area: 74 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 60.8±5.0 dyne/cm
    Molar Volume: 250.1±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-009  (Modified Grain method)
    Subcooled liquid VP: 3.38E-007 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):  2654
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.184E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -15.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1741
   Biowin2 (Non-Linear Model)     :   0.0226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9532  (months      )
   Biowin4 (Primary Survey Model) :   2.8572  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1345
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9554
 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):  4.51E-005 Pa (3.38E-007 mm Hg)
  Log Koa (Koawin est  ): 16.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0666 
       Octanol/air (Koa) model:  1.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.6274 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2235
      Log Koc:  3.349 

 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 = 0.504 (BCF = 3.194)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.123E+013  hours   (2.134E+012 days)
    Half-Life from Model Lake : 5.588E+014  hours   (2.328E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       7.85e-010       1.47         1000       
   Water     33.3            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.53e+003 hr

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