ChemSpider 2D Image | 2-[2-Oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]-N'-[(E)-phenylmethylene]acetohydrazide | C15H12F3N3O2

2-[2-Oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]-N'-[(E)-phenylmethylene]acetohydrazide

  • Molecular FormulaC15H12F3N3O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5282352

  • Double-bond stereo - Double-bond stereo

More details:

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

1(2H)-Pyridineacetic acid, 2-oxo-5-(trifluoromethyl)-, 2-[(1E)-phenylmethylene]hydrazide [ACD/Index Name]
2-[2-Oxo-5-(trifluormethyl)-1(2H)-pyridinyl]-N'-[(E)-phenylmethylen]acetohydrazid [German] [ACD/IUPAC Name]
2-[2-Oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]-N'-[(E)-phenylmethylene]acetohydrazide [ACD/IUPAC Name]
2-[2-Oxo-5-(trifluorométhyl)-1(2H)-pyridinyl]-N'-[(E)-phénylméthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-[2-OXO-5-(TRIFLUOROMETHYL)PYRIDIN-1-YL]-N`-[(1E)-PHENYLMETHYLIDENE]ACETOHYDRAZIDE

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-009  (Modified Grain method)
    Subcooled liquid VP: 9.9E-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):  338.1
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1272.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.673E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -7.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4115
   Biowin2 (Non-Linear Model)     :   0.0595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9396  (months      )
   Biowin4 (Primary Survey Model) :   3.3172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0285
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1523
 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):  1.32E-005 Pa (9.9E-008 mm Hg)
  Log Koa (Koawin est  ): 9.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  0.000881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.0658 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7620 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.228 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): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.362E+004
      Log Koc:  4.527 

 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 = 0.583 (BCF = 3.829)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.3E+006  hours   (1.375E+005 days)
    Half-Life from Model Lake :   3.6E+007  hours   (1.5E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0296          5.42         1000       
   Water     31.5            1.44e+003    1000       
   Soil      68.3            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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