ChemSpider 2D Image | 3-(4-Acetylphenoxy)-5-(trifluoromethyl)-2-pyridinecarboxamide | C15H11F3N2O3

3-(4-Acetylphenoxy)-5-(trifluoromethyl)-2-pyridinecarboxamide

  • Molecular FormulaC15H11F3N2O3
  • Average mass324.255 Da
  • Monoisotopic mass324.072174 Da
  • ChemSpider ID1220827

More details:

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

2-Pyridinecarboxamide, 3-(4-acetylphenoxy)-5-(trifluoromethyl)- [ACD/Index Name]
3-(4-Acetylphenoxy)-5-(trifluormethyl)-2-pyridincarboxamid [German] [ACD/IUPAC Name]
3-(4-Acetylphenoxy)-5-(trifluoromethyl)-2-pyridinecarboxamide [ACD/IUPAC Name]
3-(4-Acétylphénoxy)-5-(trifluorométhyl)-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
338959-94-7 [RN]
3-(4-acetylphenoxy)-5-(trifluoromethyl)picolinamide
3-(4-acetylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxamide
MFCD00664122 [MDL number]

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

ZINC01392185 [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: 435.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.3±28.7 °C
    Index of Refraction: 1.543
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.82
    ACD/KOC (pH 5.5): 239.78
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.82
    ACD/KOC (pH 7.4): 239.78
    Polar Surface Area: 82 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 237.0±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 5.24E-007 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):  662.5
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.505E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -13.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2671
   Biowin2 (Non-Linear Model)     :   0.0119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6207  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2554
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0432
 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):  6.99E-005 Pa (5.24E-007 mm Hg)
  Log Koa (Koawin est  ): 14.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7162 E-12 cm3/molecule-sec
      Half-Life =     2.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1628
      Log Koc:  3.212 

 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 = -0.526 (BCF = 0.2981)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.054E+012  hours   (4.393E+010 days)
    Half-Life from Model Lake :  1.15E+013  hours   (4.792E+011 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       2.27e-008       54.4         1000       
   Water     41.6            4.32e+003    1000       
   Soil      58.3            8.64e+003    1000       
   Sediment  0.0996          3.89e+004    0          
     Persistence Time: 1.89e+003 hr

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