ChemSpider 2D Image | 5-{[3-(4-Morpholinyl)propyl]amino}-2-(1-naphthylmethyl)-1,3-oxazole-4-carbonitrile | C22H24N4O2

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

  • Molecular FormulaC22H24N4O2
  • Average mass376.452 Da
  • Monoisotopic mass376.189911 Da
  • ChemSpider ID577613

More details:

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

4-Oxazolecarbonitrile, 5-[[3-(4-morpholinyl)propyl]amino]-2-(1-naphthalenylmethyl)- [ACD/Index Name]
5-{[3-(4-Morpholinyl)propyl]amino}-2-(1-naphthylmethyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-{[3-(4-Morpholinyl)propyl]amino}-2-(1-naphthylmethyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-{[3-(4-Morpholinyl)propyl]amino}-2-(1-naphtylméthyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-{[3-(Morpholin-4-yl)propyl]amino}-2-(1-naphthylmethyl)-1,3-oxazole-4-carbonitrile
5-(3-morpholin-4-ylpropylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
5-(3-Morpholin-4-yl-propylamino)-2-naphthalen-1-ylmethyl-oxazole-4-carbonitrile
5-[(3-morpholin-4-ylpropyl)amino]-2-(naphthylmethyl)-1,3-oxazole-4-carbonitrile
5-{[3-(morpholin-4-yl)propyl]amino}-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
846064-50-4 [RN]

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

MLS000083652 [DBID]
SMR000044907 [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: 626.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 332.5±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 108.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 1.53
    ACD/KOC (pH 5.5): 15.09
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 49.29
    ACD/KOC (pH 7.4): 486.26
    Polar Surface Area: 74 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 63.2±5.0 dyne/cm
    Molar Volume: 299.7±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-011  (Modified Grain method)
    Subcooled liquid VP: 6.37E-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):  46
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.040E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -15.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1436
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8116  (months      )
   Biowin4 (Primary Survey Model) :   2.7647  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3482
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9657
 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):  8.49E-007 Pa (6.37E-009 mm Hg)
  Log Koa (Koawin est  ): 19.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53 
       Octanol/air (Koa) model:  3.23E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.3069 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.213E+004
      Log Koc:  4.717 

 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 = 1.745 (BCF = 55.55)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.131E+014  hours   (1.721E+013 days)
    Half-Life from Model Lake : 4.506E+015  hours   (1.878E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       2.83e-009       1.13         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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