ChemSpider 2D Image | 2-[(2-Fluorophenoxy)methyl]-5-(4-morpholinyl)-1,3-oxazole-4-carbonitrile | C15H14FN3O3

2-[(2-Fluorophenoxy)methyl]-5-(4-morpholinyl)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC15H14FN3O3
  • Average mass303.288 Da
  • Monoisotopic mass303.101929 Da
  • ChemSpider ID3391181

More details:

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

2-[(2-Fluorophenoxy)methyl]-5-(4-morpholinyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[(2-Fluorophénoxy)méthyl]-5-(4-morpholinyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-[(2-Fluorphenoxy)methyl]-5-(4-morpholinyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[(2-fluorophenoxy)methyl]-5-(4-morpholinyl)- [ACD/Index Name]
2-[(2-fluorophenoxy)methyl]-5-(morpholin-4-yl)-1,3-oxazole-4-carbonitrile
2-[(2-fluorophenoxy)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile
646995-17-7 [RN]

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

ZINC04333082 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 502.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 258.0±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 74.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.49
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 2.65
    ACD/KOC (pH 5.5): 69.87
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.65
    ACD/KOC (pH 7.4): 69.87
    Polar Surface Area: 72 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 61.5±5.0 dyne/cm
    Molar Volume: 221.2±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-007  (Modified Grain method)
    Subcooled liquid VP: 5.63E-006 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):  307.9
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1930.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.372E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -11.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3205
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7180  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0668
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1871
 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):  0.000751 Pa (5.63E-006 mm Hg)
  Log Koa (Koawin est  ): 13.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.004 
       Octanol/air (Koa) model:  5.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.126 
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.8748 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  498.5
      Log Koc:  2.698 

 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 = 0.487 (BCF = 3.069)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.469E+010  hours   (1.029E+009 days)
    Half-Life from Model Lake : 2.693E+011  hours   (1.122E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       3.15e-007       2.65         1000       
   Water     36.3            4.32e+003    1000       
   Soil      63.6            8.64e+003    1000       
   Sediment  0.0972          3.89e+004    0          
     Persistence Time: 2.12e+003 hr

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