ChemSpider 2D Image | Methyl (4-{(E)-[(1-benzofuran-2-ylcarbonyl)hydrazono]methyl}-2-bromo-6-chlorophenoxy)acetate | C19H14BrClN2O5

Methyl (4-{(E)-[(1-benzofuran-2-ylcarbonyl)hydrazono]methyl}-2-bromo-6-chlorophenoxy)acetate

  • Molecular FormulaC19H14BrClN2O5
  • Average mass465.682 Da
  • Monoisotopic mass463.977448 Da
  • ChemSpider ID7836464
  • Double-bond stereo - Double-bond stereo


More details:






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

(4-{(E)-[(1-Benzofuran-2-ylcarbonyl)hydrazono]méthyl}-2-bromo-6-chlorophénoxy)acétate de méthyle [French] [ACD/IUPAC Name]
2-Benzofurancarboxylic acid, 2-[(1E)-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylene]hydrazide [ACD/Index Name]
Methyl (4-{(E)-[(1-benzofuran-2-ylcarbonyl)hydrazono]methyl}-2-bromo-6-chlorophenoxy)acetate [ACD/IUPAC Name]
Methyl-(4-{(E)-[(1-benzofuran-2-ylcarbonyl)hydrazono]methyl}-2-brom-6-chlorphenoxy)acetat [German] [ACD/IUPAC Name]
(E)-methyl 2-(4-((2-(benzofuran-2-carbonyl)hydrazono)methyl)-2-bromo-6-chlorophenoxy)acetate
{4-[(Benzofuran-2-carbonyl)-hydrazonomethyl]-2-bromo-6-chloro-phenoxy}-acetic acid methyl ester
367463-95-4 [RN]
methyl (4-{(E)-[2-(1-benzofuran-2-ylcarbonyl)hydrazinylidene]methyl}-2-bromo-6-chlorophenoxy)acetate
methyl {4-[2-(1-benzofuran-2-ylcarbonyl)carbohydrazonoyl]-2-bromo-6-chlorophenoxy}acetate
methyl 2-[4-[(E)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2-bromo-6-chlorophenoxy]acetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.635
    Molar Refractivity: 106.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 687.44
    ACD/KOC (pH 5.5): 3736.73
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 687.19
    ACD/KOC (pH 7.4): 3735.39
    Polar Surface Area: 90 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 297.3±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) =  4.24
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  580.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  250.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.71E-013  (Modified Grain method)
        Subcooled liquid VP: 2.44E-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):  0.2864
           log Kow used: 4.24 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.67205 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.37E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.863E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.24  (KowWin est)
      Log Kaw used:  -12.252  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.492
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5392
       Biowin2 (Non-Linear Model)     :   0.2749
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9095  (months      )
       Biowin4 (Primary Survey Model) :   3.1631  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1362
       Biowin6 (MITI Non-Linear Model):   0.0132
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0952
     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):  3.25E-008 Pa (2.44E-010 mm Hg)
      Log Koa (Koawin est  ): 16.492
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  92.2 
           Octanol/air (Koa) model:  7.62E+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 =  45.1981 E-12 cm3/molecule-sec
          Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.840 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    :  4.32E+004
          Log Koc:  4.635 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
      Kb Half-Life at pH 8:       1.802  days   
      Kb Half-Life at pH 7:      18.017  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.561 (BCF = 364)
           log Kow used: 4.24 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.222E+010  hours   (3.843E+009 days)
        Half-Life from Model Lake : 1.006E+012  hours   (4.192E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              42.05  percent
        Total biodegradation:        0.41  percent
        Total sludge adsorption:    41.63  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       0.000383        5.68         1000       
       Water     8.17            1.44e+003    1000       
       Soil      87.5            2.88e+003    1000       
       Sediment  4.37            1.3e+004     0          
         Persistence Time: 2.98e+003 hr
    
    
    
    
                        

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