ChemSpider 2D Image | 2-Cyano-N'-{(E)-[1-(3,4-dichlorobenzyl)-1H-indol-3-yl]methylene}acetohydrazide | C19H14Cl2N4O

2-Cyano-N'-{(E)-[1-(3,4-dichlorobenzyl)-1H-indol-3-yl]methylene}acetohydrazide

  • Molecular FormulaC19H14Cl2N4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5273056

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Cyan-N'-{(E)-[1-(3,4-dichlorbenzyl)-1H-indol-3-yl]methylen}acetohydrazid [German] [ACD/IUPAC Name]
2-Cyano-N'-{(E)-[1-(3,4-dichlorobenzyl)-1H-indol-3-yl]methylene}acetohydrazide [ACD/IUPAC Name]
2-Cyano-N'-{(E)-[1-(3,4-dichlorobenzyl)-1H-indol-3-yl]méthylène}acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-cyano-, 2-[(1E)-[1-[(3,4-dichlorophenyl)methyl]-1H-indol-3-yl]methylene]hydrazide [ACD/Index Name]
2-cyano-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
2-cyano-N'-{(E)-[1-(3,4-dichlorobenzyl)-1H-indol-3-yl]methylidene}acetohydrazide
347397-18-6 [RN]
Cyano-acetic acid [1-(3,4-dichloro-benzyl)-1H-indol-3-ylmethylene]-hydrazide

    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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-013  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  0.1843
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -14.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5063
   Biowin2 (Non-Linear Model)     :   0.1360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8522  (months      )
   Biowin4 (Primary Survey Model) :   2.8960  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3003
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6802
 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):  2.12E-008 Pa (1.59E-010 mm Hg)
  Log Koa (Koawin est  ): 18.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  2.11E+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 = 209.5022 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 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    :  6.008E+005
      Log Koc:  5.779 

 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 = 2.949 (BCF = 888.3)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.367E+012  hours   (3.069E+011 days)
    Half-Life from Model Lake : 8.036E+013  hours   (3.348E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       6.31e-006       1.23         1000       
   Water     7.06            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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