ChemSpider 2D Image | MFCD01533174 | C22H16N4O

MFCD01533174

  • Molecular FormulaC22H16N4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5273462

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Phenyl-N'-[(E)-2-pyridinylmethylen]-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
2-Phényl-N'-[(E)-2-pyridinylméthylène]-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
2-Phenyl-N'-[(E)-2-pyridinylmethylene]-4-quinolinecarbohydrazide [ACD/IUPAC Name]
2-Phenyl-N'-[(E)-pyridin-2-ylmethylene]quinoline-4-carbohydrazide
4-Quinolinecarboxylic acid, 2-phenyl-, 2-[(1E)-2-pyridinylmethylene]hydrazide [ACD/Index Name]
MFCD01533174
2-phenyl-N'-[(E)-pyridin-2-ylmethylidene]quinoline-4-carbohydrazide
2-phenyl-N-[(E)-pyridin-2-ylmethylideneamino]quinoline-4-carboxamide
2-PHENYL-N`-[(1E)-(PYRIDIN-2-YL)METHYLIDENE]QUINOLINE-4-CARBOHYDRAZIDE
2-PHENYL-N`-[(1E)-PYRIDIN-2-YLMETHYLIDENE]QUINOLINE-4-CARBOHYDRAZIDE
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    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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-013  (Modified Grain method)
    Subcooled liquid VP: 1.62E-010 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):  121.1
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.026E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -15.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5533
   Biowin2 (Non-Linear Model)     :   0.1377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2283  (months      )
   Biowin4 (Primary Survey Model) :   3.3255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2644
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3924
 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):  2.16E-008 Pa (1.62E-010 mm Hg)
  Log Koa (Koawin est  ): 19.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  139 
       Octanol/air (Koa) model:  3.16E+006 
   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 =  19.7156 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.510 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    :  3.165E+006
      Log Koc:  6.500 

 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 = 2.000 (BCF = 99.97)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.79E+014  hours   (7.459E+012 days)
    Half-Life from Model Lake : 1.953E+015  hours   (8.137E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       2.79e-007       13           1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.81            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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