ChemSpider 2D Image | 5-(2-Morpholin-4-yl-ethylamino)-2-naphthalen-1-ylmethyl-oxazole-4-carbonitrile | C21H22N4O2

5-(2-Morpholin-4-yl-ethylamino)-2-naphthalen-1-ylmethyl-oxazole-4-carbonitrile

  • Molecular FormulaC21H22N4O2
  • Average mass362.425 Da
  • Monoisotopic mass362.174286 Da
  • ChemSpider ID1520115

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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-naphthalenylmethyl)- [ACD/Index Name]
5-(2-Morpholin-4-yl-ethylamino)-2-naphthalen-1-ylmethyl-oxazole-4-carbonitrile
5-{[2-(4-Morpholinyl)ethyl]amino}-2-(1-naphthylmethyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-{[2-(4-Morpholinyl)ethyl]amino}-2-(1-naphthylmethyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-{[2-(4-Morpholinyl)éthyl]amino}-2-(1-naphtylméthyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-{[2-(Morpholin-4-yl)ethyl]amino}-2-(1-naphthylmethyl)-1,3-oxazole-4-carbonitrile
5-(2-morpholin-4-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
5-(2-morpholinoethylamino)-2-(1-naphthylmethyl)oxazole-4-carbonitrile
5-[(2-morpholin-4-ylethyl)amino]-2-(naphthylmethyl)-1,3-oxazole-4-carbonitrile
5-{[2-(morpholin-4-yl)ethyl]amino}-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000558966 [DBID]
SMR000149282 [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: 617.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 327.1±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 103.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 3.72
    ACD/KOC (pH 5.5): 39.97
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 52.22
    ACD/KOC (pH 7.4): 560.46
    Polar Surface Area: 74 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 64.9±5.0 dyne/cm
    Molar Volume: 283.6±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  147.1
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  231.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.469E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -16.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1503
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8426  (months      )
   Biowin4 (Primary Survey Model) :   2.7850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3559
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9917
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 18.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  1.39E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.8938 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.826E+004
      Log Koc:  4.451 

 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 = 1.367 (BCF = 23.26)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.385E+014  hours   (2.244E+013 days)
    Half-Life from Model Lake : 5.874E+015  hours   (2.448E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       1.16e-009       1.14         1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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