ChemSpider 2D Image | N'-[(E)-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)methylene]-2-(2-methoxyphenyl)-4-quinolinecarbohydrazide | C24H23N5O2

N'-[(E)-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)methylene]-2-(2-methoxyphenyl)-4-quinolinecarbohydrazide

  • Molecular FormulaC24H23N5O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5266877

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Quinolinecarboxylic acid, 2-(2-methoxyphenyl)-, 2-[(1E)-(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)methylen]-2-(2-methoxyphenyl)-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(1-Éthyl-3-méthyl-1H-pyrazol-4-yl)méthylène]-2-(2-méthoxyphényl)-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)methylene]-2-(2-methoxyphenyl)-4-quinolinecarbohydrazide [ACD/IUPAC Name]
2-(2-Methoxy-phenyl)-quinoline-4-carboxylic acid (1-ethyl-3-methyl-1H-pyrazol-4-ylmethylene)-hydrazide
514838-06-3 [RN]
N'-[(E)-(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylidene]-2-(2-methoxyphenyl)quinoline-4-carbohydrazide
N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2-(2-methoxyphenyl)quinoline-4-carboxamide
N`-[(1E)-(1-ETHYL-3-METHYL-1H-PYRAZOL-4-YL)METHYLIDENE]-2-(2-METHOXYPHENYL)QUINOLINE-4-CARBOHYDRAZIDE
N`-[(1E)-(1-ETHYL-3-METHYLPYRAZOL-4-YL)METHYLIDENE]-2-(2-METHOXYPHENYL)QUINOLINE-4-CARBOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15607131 [DBID]

    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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-014  (Modified Grain method)
    Subcooled liquid VP: 8.36E-012 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):  0.4185
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -15.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7373
   Biowin2 (Non-Linear Model)     :   0.4907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1525  (months      )
   Biowin4 (Primary Survey Model) :   3.2598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1586
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4120
 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):  1.11E-009 Pa (8.36E-012 mm Hg)
  Log Koa (Koawin est  ): 20.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+003 
       Octanol/air (Koa) model:  2.72E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.5788 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.993E+005
      Log Koc:  5.845 

 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 = 2.709 (BCF = 511.4)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.004E+014  hours   (8.351E+012 days)
    Half-Life from Model Lake : 2.186E+015  hours   (9.11E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       5.51e-006       1.87         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.56            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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