ChemSpider 2D Image | 4-[(E)-{[(4-Chloro-2-methylphenoxy)acetyl]hydrazono}methyl]phenyl 3-fluorobenzoate | C23H18ClFN2O4

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

  • Molecular FormulaC23H18ClFN2O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5279920
  • Double-bond stereo - Double-bond stereo

More details:

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

3-Fluorobenzoate de 4-[(E)-{[2-(4-chloro-2-méthylphénoxy)acétyl]hydrazono}méthyl]phényle [French] [ACD/IUPAC Name]
4-[(E)-{[(4-Chlor-2-methylphenoxy)acetyl]hydrazono}methyl]phenyl-3-fluorbenzoat [German] [ACD/IUPAC Name]
4-[(E)-{[(4-Chloro-2-methylphenoxy)acetyl]hydrazono}methyl]phenyl 3-fluorobenzoate [ACD/IUPAC Name]
Benzoic acid, 3-fluoro-, 4-[(E)-[2-[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl ester [ACD/Index Name]
(E)-4-((2-(2-(4-chloro-2-methylphenoxy)acetyl)hydrazono)methyl)phenyl 3-fluorobenzoate
[4-[(E)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
328566-42-3 [RN]
3-Fluoro-benzoic acid 4-{[2-(4-chloro-2-methyl-phenoxy)-acetyl]-hydrazonomethyl}-phenyl ester
4-[(E)-{2-[(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene}methyl]phenyl 3-fluorobenzoate
4-{2-[(4-chloro-2-methylphenoxy)acetyl]carbonohydrazonoyl}phenyl 3-fluorobenzoate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  5.05
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  580.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  250.01  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.7E-013  (Modified Grain method)
        Subcooled liquid VP: 2.43E-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):  0.08219
           log Kow used: 5.05 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.30145 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.68E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.140E-012 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.05  (KowWin est)
      Log Kaw used:  -11.163  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.213
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0940
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6186  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.2974  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1346
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5787
     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):  3.24E-008 Pa (2.43E-010 mm Hg)
      Log Koa (Koawin est  ): 16.213
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  92.6 
           Octanol/air (Koa) model:  4.01E+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 =  23.9730 E-12 cm3/molecule-sec
          Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.354 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    :  6.078E+005
          Log Koc:  5.784 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.372E+000  L/mol-sec
      Kb Half-Life at pH 8:       5.849  days   
      Kb Half-Life at pH 7:      58.490  days   
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.192 (BCF = 1554)
           log Kow used: 5.05 (estimated)
     Volatilization from Water:
        Henry LC:  1.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.317E+009  hours   (3.049E+008 days)
        Half-Life from Model Lake : 7.983E+010  hours   (3.326E+009 days)
     Removal In Wastewater Treatment:
        Total removal:              79.23  percent
        Total biodegradation:        0.69  percent
        Total sludge adsorption:    78.54  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       0.00143         10.7         1000       
       Water     2.84            4.32e+003    1000       
       Soil      81.7            8.64e+003    1000       
       Sediment  15.4            3.89e+004    0          
         Persistence Time: 9.48e+003 hr

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