ChemSpider 2D Image | 3-[(E)-(Benzylhydrazono)methyl]-2-chloro-6-methylquinoline | C18H16ClN3

3-[(E)-(Benzylhydrazono)methyl]-2-chloro-6-methylquinoline

  • Molecular FormulaC18H16ClN3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5275173

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(E)-(Benzylhydrazono)methyl]-2-chlor-6-methylchinolin [German] [ACD/IUPAC Name]
3-[(E)-(Benzylhydrazono)méthyl]-2-chloro-6-méthylquinoléine [French] [ACD/IUPAC Name]
3-[(E)-(Benzylhydrazono)methyl]-2-chloro-6-methylquinoline [ACD/IUPAC Name]
3-Quinolinecarboxaldehyde, 2-chloro-6-methyl-, 2-(phenylmethyl)hydrazone [ACD/Index Name]
3-[(E)-(2-benzylhydrazinylidene)methyl]-2-chloro-6-methylquinoline
850235-52-8 [RN]
N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-1-phenylmethanamine
N-Benzyl-N'-(2-chloro-6-methyl-quinolin-3-ylmethylene)-hydrazine

    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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-008  (Modified Grain method)
    Subcooled liquid VP: 9.22E-007 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):  1.692
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.529E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -7.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6004
   Biowin2 (Non-Linear Model)     :   0.2631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1534
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5529
 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):  0.000123 Pa (9.22E-007 mm Hg)
  Log Koa (Koawin est  ): 11.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  0.194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.468 
       Mackay model           :  0.661 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.4978 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.565 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.583E+006
      Log Koc:  6.199 

 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 = 2.729 (BCF = 536.2)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.183E+006  hours   (4.93E+004 days)
    Half-Life from Model Lake : 1.291E+007  hours   (5.378E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.0114          2.72         1000       
   Water     10.7            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  7.16            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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