ChemSpider 2D Image | 5-{[2-(4-Morpholinyl)ethyl]amino}-2-(1-naphthyl)-1,3-oxazole-4-carbonitrile | C20H20N4O2

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

  • Molecular FormulaC20H20N4O2
  • Average mass348.398 Da
  • Monoisotopic mass348.158630 Da
  • ChemSpider ID577160

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

4-Oxazolecarbonitrile, 5-[[2-(4-morpholinyl)ethyl]amino]-2-(1-naphthalenyl)- [ACD/Index Name]
5-{[2-(4-Morpholinyl)ethyl]amino}-2-(1-naphthyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-{[2-(4-Morpholinyl)ethyl]amino}-2-(1-naphthyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-{[2-(4-Morpholinyl)éthyl]amino}-2-(1-naphtyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-{[2-(Morpholin-4-yl)ethyl]amino}-2-(1-naphthyl)-1,3-oxazole-4-carbonitrile
5-(2-morpholin-4-ylethylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
5-(2-Morpholin-4-yl-ethylamino)-2-naphthalen-1-yl-oxazole-4-carbonitrile
5-[(2-morpholin-4-ylethyl)amino]-2-naphthyl-1,3-oxazole-4-carbonitrile
5-{[2-(morpholin-4-yl)ethyl]amino}-2-(naphthalen-1-yl)-1,3-oxazole-4-carbonitrile
844458-38-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000082300 [DBID]
SMR000044198 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 616.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.5±34.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 98.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 1.50
    ACD/KOC (pH 5.5): 21.67
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 18.91
    ACD/KOC (pH 7.4): 272.58
    Polar Surface Area: 74 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 66.9±5.0 dyne/cm
    Molar Volume: 267.4±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  470
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  766.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.759E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -16.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1023
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9484  (months      )
   Biowin4 (Primary Survey Model) :   2.8737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2585
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8699
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 18.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  5.22E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.9344 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.564E+004
      Log Koc:  4.194 

 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 = 0.988 (BCF = 9.736)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.14E+014  hours   (2.558E+013 days)
    Half-Life from Model Lake : 6.698E+015  hours   (2.791E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.39e-009       1.29         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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