ChemSpider 2D Image | 5-(4-Fluorophenyl)-N-[2-(4-morpholinyl)ethyl]-1,2-oxazole-3-carboxamide | C16H18FN3O3

5-(4-Fluorophenyl)-N-[2-(4-morpholinyl)ethyl]-1,2-oxazole-3-carboxamide

  • Molecular FormulaC16H18FN3O3
  • Average mass319.331 Da
  • Monoisotopic mass319.133209 Da
  • ChemSpider ID2487884

More details:

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

3-Isoxazolecarboxamide, 5-(4-fluorophenyl)-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
5-(4-Fluorophenyl)-N-[2-(4-morpholinyl)ethyl]-1,2-oxazole-3-carboxamide [ACD/IUPAC Name]
5-(4-Fluorophényl)-N-[2-(4-morpholinyl)éthyl]-1,2-oxazole-3-carboxamide [French] [ACD/IUPAC Name]
5-(4-Fluorphenyl)-N-[2-(4-morpholinyl)ethyl]-1,2-oxazol-3-carboxamid [German] [ACD/IUPAC Name]
[5-(4-fluorophenyl)isoxazol-3-yl]-N-(2-morpholin-4-ylethyl)carboxamide
5-(4-Fluoro-phenyl)-isoxazole-3-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
5-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)isoxazole-3-carboxamide
5-(4-fluorophenyl)-N-(2-morpholinoethyl)isoxazole-3-carboxamide
5-(4-fluorophenyl)-N-[2-(4-morpholinyl)ethyl]-3-isoxazolecarboxamide
688050-36-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0090341 [DBID]
MLS000086998 [DBID]
SMR000023221 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 536.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 277.9±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.98
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.17
ACD/KOC (pH 7.4): 58.85
Polar Surface Area: 68 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 256.4±3.0 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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 7.97E-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):  673.7
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3585e+005 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-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.362E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -15.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5569
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7689  (months      )
   Biowin4 (Primary Survey Model) :   3.3082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0416
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9691
 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):  1.06E-005 Pa (7.97E-008 mm Hg)
  Log Koa (Koawin est  ): 16.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  6.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.3676 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4250
      Log Koc:  3.628 

 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 = 0.334 (BCF = 2.159)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.054E+013  hours   (2.106E+012 days)
    Half-Life from Model Lake : 5.514E+014  hours   (2.297E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.2e-009        1.52         1000       
   Water     37.9            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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