ChemSpider 2D Image | Methyl 4-[(E)-({[2-(2,5-dimethylphenyl)-4-quinolinyl]carbonyl}hydrazono)methyl]benzoate | C27H23N3O3

Methyl 4-[(E)-({[2-(2,5-dimethylphenyl)-4-quinolinyl]carbonyl}hydrazono)methyl]benzoate

  • Molecular FormulaC27H23N3O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5266757

  • Double-bond stereo - Double-bond stereo

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

4-[(E)-({[2-(2,5-Diméthylphényl)-4-quinoléinyl]carbonyl}hydrazono)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(2,5-dimethylphenyl)-, 2-[(1E)-[4-(methoxycarbonyl)phenyl]methylene]hydrazide [ACD/Index Name]
Methyl 4-[(E)-({[2-(2,5-dimethylphenyl)-4-quinolinyl]carbonyl}hydrazono)methyl]benzoate [ACD/IUPAC Name]
Methyl 4-[(E)-({[2-(2,5-dimethylphenyl)quinolin-4-yl]carbonyl}hydrazono)methyl]benzoate
Methyl-4-[(E)-({[2-(2,5-dimethylphenyl)-4-chinolinyl]carbonyl}hydrazono)methyl]benzoat [German] [ACD/IUPAC Name]
(E)-methyl 4-((2-(2-(2,5-dimethylphenyl)quinoline-4-carbonyl)hydrazono)methyl)benzoate
4-{[2-(2,5-Dimethyl-phenyl)-quinoline-4-carbonyl]-hydrazonomethyl}-benzoic acid methyl ester
444931-16-2 [RN]
GRNLGGSTEFDJSK-LQKURTRISA-N
methyl 4-(2-{[2-(2,5-dimethylphenyl)-4-quinolinyl]carbonyl}carbohydrazonoyl)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15605030 [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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-015  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.02809
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.665E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -14.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8228
   Biowin2 (Non-Linear Model)     :   0.8839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2229  (months      )
   Biowin4 (Primary Survey Model) :   3.3084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0735
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9273
 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):  3.73E-010 Pa (2.8E-012 mm Hg)
  Log Koa (Koawin est  ): 20.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E+003 
       Octanol/air (Koa) model:  6.81E+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 =  28.2665 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.541 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    :  3.971E+006
      Log Koc:  6.599 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.936E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.135  years  
  Kb Half-Life at pH 7:      11.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.631 (BCF = 4275)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.328E+013  hours   (1.387E+012 days)
    Half-Life from Model Lake :  3.63E+014  hours   (1.513E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       7.23e-005       9.08         1000       
   Water     3.58            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  38.3            1.3e+004     0          
     Persistence Time: 4.52e+003 hr

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