ChemSpider 2D Image | 5-(4-Fluorophenyl)-N-[3-(4-morpholinyl)propyl]-1,2-oxazole-3-carboxamide | C17H20FN3O3

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

  • Molecular FormulaC17H20FN3O3
  • Average mass333.357 Da
  • Monoisotopic mass333.148865 Da
  • ChemSpider ID2494076

More details:

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

3-Isoxazolecarboxamide, 5-(4-fluorophenyl)-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
5-(4-Fluorophenyl)-N-[3-(4-morpholinyl)propyl]-1,2-oxazole-3-carboxamide [ACD/IUPAC Name]
5-(4-Fluorophényl)-N-[3-(4-morpholinyl)propyl]-1,2-oxazole-3-carboxamide [French] [ACD/IUPAC Name]
5-(4-Fluorphenyl)-N-[3-(4-morpholinyl)propyl]-1,2-oxazol-3-carboxamid [German] [ACD/IUPAC Name]
[5-(4-fluorophenyl)isoxazol-3-yl]-N-(3-morpholin-4-ylpropyl)carboxamide
5-(4-Fluoro-phenyl)-isoxazole-3-carboxylic acid (3-morpholin-4-yl-propyl)-amide
5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)isoxazole-3-carboxamide
5-(4-fluorophenyl)-N-[3-(4-morpholinyl)propyl]-3-isoxazolecarboxamide

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

ChemDiv2_005711 [DBID]
EU-0023567 [DBID]
MLS000086996 [DBID]
SMR000023219 [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: 546.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.4±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.50
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.15
ACD/KOC (pH 7.4): 69.74
Polar Surface Area: 68 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 272.9±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-010  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  211.6
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41184 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-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.308E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -14.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5636
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7379  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0493
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9431
 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):  5.43E-006 Pa (4.07E-008 mm Hg)
  Log Koa (Koawin est  ): 16.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.553 
       Octanol/air (Koa) model:  1.48E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.7807 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7838
      Log Koc:  3.894 

 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 = 0.712 (BCF = 5.156)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.887E+013  hours   (1.62E+012 days)
    Half-Life from Model Lake : 4.241E+014  hours   (1.767E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       4.48e-009       1.51         1000       
   Water     28.2            4.32e+003    1000       
   Soil      71.7            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.6e+003 hr

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