ChemSpider 2D Image | 2-(4-tert-Butylphenyl)-N'-[(E)-pyridin-4-ylmethylene]quinoline-4-carbohydrazide | C26H24N4O

2-(4-tert-Butylphenyl)-N'-[(E)-pyridin-4-ylmethylene]quinoline-4-carbohydrazide

  • Molecular FormulaC26H24N4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267626

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(4-tert-Butylphenyl)-N'-[(E)-pyridin-4-ylmethylene]quinoline-4-carbohydrazide
2-[4-(2-Methyl-2-propanyl)phenyl]-N'-[(E)-4-pyridinylmethylen]-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
2-[4-(2-Méthyl-2-propanyl)phényl]-N'-[(E)-4-pyridinylméthylène]-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenyl]-N'-[(E)-4-pyridinylmethylene]-4-quinolinecarbohydrazide [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-[4-(1,1-dimethylethyl)phenyl]-, 2-[(1E)-4-pyridinylmethylene]hydrazide [ACD/Index Name]
2-(4-tert-butylphenyl)-N'-(4-pyridinylmethylene)-4-quinolinecarbohydrazide
2-(4-tert-butylphenyl)-N'-[(E)-pyridin-4-ylmethylidene]quinoline-4-carbohydrazide
2-(4-tert-butylphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide
2-(4-TERT-BUTYLPHENYL)-N`-[(1E)-(PYRIDIN-4-YL)METHYLIDENE]QUINOLINE-4-CARBOHYDRAZIDE
2-(4-TERT-BUTYLPHENYL)-N`-[(1E)-PYRIDIN-4-YLMETHYLIDENE]QUINOLINE-4-CARBOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41025596 [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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-014  (Modified Grain method)
    Subcooled liquid VP: 1.99E-011 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):  1.283
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -15.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2146
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8701  (months      )
   Biowin4 (Primary Survey Model) :   3.0862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3707
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3033
 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):  2.65E-009 Pa (1.99E-011 mm Hg)
  Log Koa (Koawin est  ): 20.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  9.93E+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 =  20.8938 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.143 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    :  2.258E+007
      Log Koc:  7.354 

 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 = 3.470 (BCF = 2952)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.442E+013  hours   (3.101E+012 days)
    Half-Life from Model Lake : 8.119E+014  hours   (3.383E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       4.39e-006       12.3         1000       
   Water     4.39            1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  32.2            1.3e+004     0          
     Persistence Time: 4.14e+003 hr

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