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Search term: MF = 'C_{23}H_{22}ClN_{3}O'
ChemSpider 2D Image | 8-Chloro-N'-[(1E)-2-methylcyclohexylidene]-2-phenyl-4-quinolinecarbohydrazide | C23H22ClN3O

8-Chloro-N'-[(1E)-2-methylcyclohexylidene]-2-phenyl-4-quinolinecarbohydrazide

  • Molecular FormulaC23H22ClN3O
  • Average mass391.893 Da
  • Monoisotopic mass391.145142 Da
  • ChemSpider ID12596991

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Quinolinecarboxylic acid, 8-chloro-2-phenyl-, 2-[(1E)-2-methylcyclohexylidene]hydrazide [ACD/Index Name]
8-Chlor-N'-[(1E)-2-methylcyclohexyliden]-2-phenyl-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
8-Chloro-N'-[(1E)-2-méthylcyclohexylidène]-2-phényl-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
8-Chloro-N'-[(1E)-2-methylcyclohexylidene]-2-phenyl-4-quinolinecarbohydrazide [ACD/IUPAC Name]
8-Chloro-2-phenyl-quinoline-4-carboxylic acid (2-methyl-cyclohexylidene)-hydrazide
8-chloro-N'-(2-methylcyclohexylidene)-2-phenyl-4-quinolinecarbohydrazide [ACD/IUPAC Name]
8-chloro-N'-[(1E)-2-methylcyclohexylidene]-2-phenylquinoline-4-carbohydrazide
8-chloro-N-[(E)-(2-methylcyclohexylidene)amino]-2-phenylquinoline-4-carboxamide
8-CHLORO-N`-[(1E)-2-METHYLCYCLOHEXYLIDENE]-2-PHENYLQUINOLINE-4-CARBOHYDRAZIDE
MFCD07626229

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.652
    Molar Refractivity: 112.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2546.09
    ACD/KOC (pH 5.5): 9539.17
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2545.56
    ACD/KOC (pH 7.4): 9537.17
    Polar Surface Area: 54 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 308.5±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-013  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.003217
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.405E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5066
   Biowin2 (Non-Linear Model)     :   0.0588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1485  (months      )
   Biowin4 (Primary Survey Model) :   3.1219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2819
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7271
 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):  1.93E-008 Pa (1.45E-010 mm Hg)
  Log Koa (Koawin est  ): 18.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  155 
       Octanol/air (Koa) model:  6.62E+005 
   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 =  21.2722 E-12 cm3/molecule-sec
      Half-Life =     0.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.034 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    :  4.69E+006
      Log Koc:  6.671 

 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 = 4.729 (BCF = 5.355e+004)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.114E+010  hours   (4.644E+008 days)
    Half-Life from Model Lake : 1.216E+011  hours   (5.066E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.00236         12.1         1000       
   Water     1.28            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 6.08e+003 hr

    Click to predict properties on the Chemicalize site


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