ChemSpider 2D Image | 2,4-Dichloro-N'-{(E)-[3-methyl-4-(1-pyrrolidinyl)phenyl]methylene}benzohydrazide | C19H19Cl2N3O

2,4-Dichloro-N'-{(E)-[3-methyl-4-(1-pyrrolidinyl)phenyl]methylene}benzohydrazide

  • Molecular FormulaC19H19Cl2N3O
  • Average mass376.280 Da
  • Monoisotopic mass375.090515 Da
  • ChemSpider ID7945103

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Dichlor-N'-{(E)-[3-methyl-4-(1-pyrrolidinyl)phenyl]methylen}benzohydrazid [German] [ACD/IUPAC Name]
2,4-Dichloro-N'-{(E)-[3-methyl-4-(1-pyrrolidinyl)phenyl]methylene}benzohydrazide [ACD/IUPAC Name]
2,4-Dichloro-N'-{(E)-[3-méthyl-4-(1-pyrrolidinyl)phényl]méthylène}benzohydrazide [French] [ACD/IUPAC Name]
2,4-Dichloro-N'-{(E)-[3-methyl-4-(pyrrolidin-1-yl)phenyl]methylene}benzohydrazide
Benzoic acid, 2,4-dichloro-, 2-[(1E)-[3-methyl-4-(1-pyrrolidinyl)phenyl]methylene]hydrazide [ACD/Index Name]
2,4-Dichloro-benzoic acid (3-methyl-4-pyrrolidin-1-yl-benzylidene)-hydrazide
2,4-dichloro-N-[(E)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide
2,4-dichloro-N'-{(E)-[3-methyl-4-(pyrrolidin-1-yl)phenyl]methylidene}benzohydrazide
638993-18-7 [RN]

    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: 1.629
    Molar Refractivity: 102.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1925.83
    ACD/KOC (pH 5.5): 7640.82
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2079.06
    ACD/KOC (pH 7.4): 8248.74
    Polar Surface Area: 45 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 288.1±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-011  (Modified Grain method)
    Subcooled liquid VP: 7.02E-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):  0.2643
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.872E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -9.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0530
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6248  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6176  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3199
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4346
 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):  9.36E-007 Pa (7.02E-009 mm Hg)
  Log Koa (Koawin est  ): 14.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.0603 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.321E+004
      Log Koc:  4.801 

 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 = 3.096 (BCF = 1247)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.172E+008  hours   (1.322E+007 days)
    Half-Life from Model Lake : 3.461E+009  hours   (1.442E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.000887        1.15         1000       
   Water     3.16            4.32e+003    1000       
   Soil      83.7            8.64e+003    1000       
   Sediment  13.1            3.89e+004    0          
     Persistence Time: 8.75e+003 hr

    Click to predict properties on the Chemicalize site


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