ChemSpider 2D Image | N'-[(1E)-1-(4-Cyanophenyl)ethylidene]-2-(4-pyridinyl)-4-quinolinecarbohydrazide | C24H17N5O

N'-[(1E)-1-(4-Cyanophenyl)ethylidene]-2-(4-pyridinyl)-4-quinolinecarbohydrazide

  • Molecular FormulaC24H17N5O
  • Average mass391.425 Da
  • Monoisotopic mass391.143311 Da
  • ChemSpider ID7887510

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Quinolinecarboxylic acid, 2-(4-pyridinyl)-, 2-[(1E)-1-(4-cyanophenyl)ethylidene]hydrazide [ACD/Index Name]
N'-[(1E)-1-(4-Cyanophényl)éthylidène]-2-(4-pyridinyl)-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(1E)-1-(4-Cyanophenyl)ethylidene]-2-(4-pyridinyl)-4-quinolinecarbohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(4-Cyanphenyl)ethyliden]-2-(4-pyridinyl)-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.666
Molar Refractivity: 117.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.96
ACD/KOC (pH 5.5): 1356.76
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 166.73
ACD/KOC (pH 7.4): 1354.85
Polar Surface Area: 91 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 316.7±7.0 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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-015  (Modified Grain method)
    Subcooled liquid VP: 5.78E-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):  0.4758
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.797E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -17.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7136
   Biowin2 (Non-Linear Model)     :   0.6121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0376  (months      )
   Biowin4 (Primary Survey Model) :   3.1991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3070
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1570
 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):  7.71E-010 Pa (5.78E-012 mm Hg)
  Log Koa (Koawin est  ): 21.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E+003 
       Octanol/air (Koa) model:  1.24E+009 
   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 =  15.0790 E-12 cm3/molecule-sec
      Half-Life =     0.709 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.512 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    :  3.104E+006
      Log Koc:  6.492 

 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 = 2.543 (BCF = 349)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.47E+016  hours   (6.125E+014 days)
    Half-Life from Model Lake : 1.604E+017  hours   (6.682E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       1.1e-007        17           1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.09            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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