ChemSpider 2D Image | N-(2-Chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylene)hydrazino]-4-oxobutanamide | C19H17ClN4O2

N-(2-Chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylene)hydrazino]-4-oxobutanamide

  • Molecular FormulaC19H17ClN4O2
  • Average mass368.817 Da
  • Monoisotopic mass368.104004 Da
  • ChemSpider ID12528002

  • Double-bond stereo - Double-bond stereo

More details:

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

Butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo-, 2-[(1E)-1H-indol-3-ylmethylene]hydrazide [ACD/Index Name]
N-(2-Chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylene)hydrazino]-4-oxobutanamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-4-[(2E)-2-(1H-indol-3-ylméthylène)hydrazino]-4-oxobutanamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylen)hydrazino]-4-oxobutanamid [German] [ACD/IUPAC Name]
(E)-4-(2-((1H-indol-3-yl)methylene)hydrazinyl)-N-(2-chlorophenyl)-4-oxobutanamide
356765-91-8 [RN]
N-(2-Chloro-phenyl)-3-(1H-indol-3-ylmethylene-hydrazinocarbonyl)-propionamide
N-(2-CHLOROPHENYL)-3-{N`-[(1E)-(1H-INDOL-3-YL)METHYLIDENE]HYDRAZINECARBONYL}PROPANAMIDE
N-(2-CHLOROPHENYL)-3-{N`-[(1E)-1H-INDOL-3-YLMETHYLIDENE]HYDRAZINECARBONYL}PROPANAMIDE
N-(2-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-oxobutanamide
More...

    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: 1.654
    Molar Refractivity: 101.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 153.60
    ACD/KOC (pH 5.5): 1278.28
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 153.61
    ACD/KOC (pH 7.4): 1278.34
    Polar Surface Area: 86 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 275.6±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-014  (Modified Grain method)
    Subcooled liquid VP: 6.81E-012 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):  143.1
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.764E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -14.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5997
   Biowin2 (Non-Linear Model)     :   0.1747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1233  (months      )
   Biowin4 (Primary Survey Model) :   3.3557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0893
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9079
 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):  9.08E-010 Pa (6.81E-012 mm Hg)
  Log Koa (Koawin est  ): 16.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E+003 
       Octanol/air (Koa) model:  6.97E+003 
   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 = 216.5292 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 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    :  8.712E+004
      Log Koc:  4.940 

 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 = 0.672 (BCF = 4.702)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.167E+013  hours   (9.027E+011 days)
    Half-Life from Model Lake : 2.363E+014  hours   (9.848E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000107        1.19         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement