ChemSpider 2D Image | 4-[(E)-{[(4-Chloro-3-methylphenoxy)acetyl]hydrazono}methyl]-2-methoxyphenyl acetate | C19H19ClN2O5

4-[(E)-{[(4-Chloro-3-methylphenoxy)acetyl]hydrazono}methyl]-2-methoxyphenyl acetate

  • Molecular FormulaC19H19ClN2O5
  • Average mass390.818 Da
  • Monoisotopic mass390.098236 Da
  • ChemSpider ID7836529
  • Double-bond stereo - Double-bond stereo


More details:






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

4-[(E)-{[(4-Chlor-3-methylphenoxy)acetyl]hydrazono}methyl]-2-methoxyphenyl-acetat [German] [ACD/IUPAC Name]
4-[(E)-{[(4-Chloro-3-methylphenoxy)acetyl]hydrazono}methyl]-2-methoxyphenyl acetate [ACD/IUPAC Name]
Acétate de 4-[(E)-{[2-(4-chloro-3-méthylphénoxy)acétyl]hydrazono}méthyl]-2-méthoxyphényle [French] [ACD/IUPAC Name]
Acetic acid, 2-(4-chloro-3-methylphenoxy)-, 2-[(1E)-[4-(acetyloxy)-3-methoxyphenyl]methylene]hydrazide [ACD/Index Name]
(E)-4-((2-(2-(4-chloro-3-methylphenoxy)acetyl)hydrazono)methyl)-2-methoxyphenyl acetate
[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
4-((E)-{[(4-chloro-3-methylphenoxy)acetyl]hydrazono}methyl)-2-methoxyphenyl acetate
4-({(E)-2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazono}methyl)-2-methoxyphenyl acetate
4-[(1E)-{[2-(4-CHLORO-3-METHYLPHENOXY)ACETAMIDO]IMINO}METHYL]-2-METHOXYPHENYL ACETATE
4-[(E)-{2-[(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene}methyl]-2-methoxyphenyl acetate
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    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: 1.562
    Molar Refractivity: 101.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 278.06
    ACD/KOC (pH 5.5): 1954.90
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 278.04
    ACD/KOC (pH 7.4): 1954.75
    Polar Surface Area: 86 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 311.5±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) =  3.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  533.87  (Adapted Stein & Brown method)
        Melting Pt (deg C):  228.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.47E-011  (Modified Grain method)
        Subcooled liquid VP: 3.78E-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):  3.728
           log Kow used: 3.48 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.5884 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.31E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.407E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.48  (KowWin est)
      Log Kaw used:  -11.754  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.234
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8717
       Biowin2 (Non-Linear Model)     :   0.9900
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0780  (months      )
       Biowin4 (Primary Survey Model) :   3.4332  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4211
       Biowin6 (MITI Non-Linear Model):   0.1066
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0827
     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):  5.04E-007 Pa (3.78E-009 mm Hg)
      Log Koa (Koawin est  ): 15.234
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.95 
           Octanol/air (Koa) model:  421 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.995 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  66.5847 E-12 cm3/molecule-sec
          Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.928 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.169E+004
          Log Koc:  4.068 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  8.480E-001  L/mol-sec
      Kb Half-Life at pH 8:       9.460  days   
      Kb Half-Life at pH 7:      94.598  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.979 (BCF = 95.29)
           log Kow used: 3.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.686E+010  hours   (1.119E+009 days)
        Half-Life from Model Lake :  2.93E+011  hours   (1.221E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              12.58  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    12.40  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       7.39e-005       3.85         1000       
       Water     9.24            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.756           1.3e+004     0          
         Persistence Time: 2.82e+003 hr
    
    
    
    
                        

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