ChemSpider 2D Image | 1-[2-(4-Morpholinyl)-2-oxoethyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydro-3-pyridinecarboxamide | C13H14F3N3O4

1-[2-(4-Morpholinyl)-2-oxoethyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydro-3-pyridinecarboxamide

  • Molecular FormulaC13H14F3N3O4
  • Average mass333.263 Da
  • Monoisotopic mass333.093628 Da
  • ChemSpider ID11064575

More details:

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

1-[2-(4-Morpholinyl)-2-oxoethyl]-2-oxo-6-(trifluormethyl)-1,2-dihydro-3-pyridincarboxamid [German] [ACD/IUPAC Name]
1-[2-(4-Morpholinyl)-2-oxoethyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydro-3-pyridinecarboxamide [ACD/IUPAC Name]
1-[2-(4-Morpholinyl)-2-oxoéthyl]-2-oxo-6-(trifluorométhyl)-1,2-dihydro-3-pyridinecarboxamide [French] [ACD/IUPAC Name]
3-Pyridinecarboxamide, 1,2-dihydro-1-[2-(4-morpholinyl)-2-oxoethyl]-2-oxo-6-(trifluoromethyl)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 561.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±30.1 °C
Index of Refraction: 1.535
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.48
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.48
Polar Surface Area: 93 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 223.9±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) =  -1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  3012
       log Kow used: -1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.057E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (KowWin est)
  Log Kaw used:  -15.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3516
   Biowin2 (Non-Linear Model)     :   0.0602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7784  (months      )
   Biowin4 (Primary Survey Model) :   3.6991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2949
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7259
 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):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 14.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2171 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.205 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  864.7
      Log Koc:  2.937 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.294E+014  hours   (9.557E+012 days)
    Half-Life from Model Lake : 2.502E+015  hours   (1.043E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.17e-009       3.9          1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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