ChemSpider 2D Image | N'-[(E)-(2,4-Dichlorophenyl)methylene]-1H-indole-7-carbohydrazide | C16H11Cl2N3O

N'-[(E)-(2,4-Dichlorophenyl)methylene]-1H-indole-7-carbohydrazide

  • Molecular FormulaC16H11Cl2N3O
  • Average mass332.184 Da
  • Monoisotopic mass331.027924 Da
  • ChemSpider ID4657587

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole-7-carboxylic acid, 2-[(1E)-(2,4-dichlorophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(2,4-Dichlorophenyl)methylene]-1H-indole-7-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(2,4-Dichlorophényl)méthylène]-1H-indole-7-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(2,4-Dichlorphenyl)methylen]-1H-indol-7-carbohydrazid [German] [ACD/IUPAC Name]
1H-INDOLE-7-CARBOXYLIC ACID, [(2,4-DICHLOROPHENYL)METHYLENE]HYDRAZIDE
1h-indole-7-carboxylic acid,[(2,4-dichlorophenyl)methylene]hydrazide
416876-68-1 [RN]
N'-[(E)-(2,4-dichlorophenyl)methylidene]-1H-indole-7-carbohydrazide
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-indole-7-carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 87.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1410.01
    ACD/KOC (pH 5.5): 6249.01
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1410.00
    ACD/KOC (pH 7.4): 6248.96
    Polar Surface Area: 57 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 234.7±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-011  (Modified Grain method)
    Subcooled liquid VP: 5.64E-009 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):  2.346
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.508E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -11.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2246
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0519  (months      )
   Biowin4 (Primary Survey Model) :   3.0378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2078
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6988
 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):  7.52E-007 Pa (5.64E-009 mm Hg)
  Log Koa (Koawin est  ): 15.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99 
       Octanol/air (Koa) model:  1.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.9861 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.216E+005
      Log Koc:  5.085 

 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 = 2.482 (BCF = 303.1)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.47E+010  hours   (1.029E+009 days)
    Half-Life from Model Lake : 2.695E+011  hours   (1.123E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       4.67e-005       1.72         1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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