ChemSpider 2D Image | 3-[(E)-{[(4-Chlorophenoxy)acetyl]hydrazono}methyl]phenyl 3,4,5-trimethoxybenzoate | C25H23ClN2O7

3-[(E)-{[(4-Chlorophenoxy)acetyl]hydrazono}methyl]phenyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC25H23ClN2O7
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5265775
  • Double-bond stereo - Double-bond stereo


More details:






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

3,4,5-Triméthoxybenzoate de 3-[(E)-{[2-(4-chlorophénoxy)acétyl]hydrazono}méthyl]phényle [French] [ACD/IUPAC Name]
3-[(E)-{[(4-Chlorophenoxy)acetyl]hydrazono}methyl]phenyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
3-[(E)-{[(4-Chlorphenoxy)acetyl]hydrazono}methyl]phenyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 3-[(E)-[2-[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl ester [ACD/Index Name]
(E)-3-((2-(2-(4-chlorophenoxy)acetyl)hydrazono)methyl)phenyl 3,4,5-trimethoxybenzoate
[3-[(E)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
3-{2-[(4-chlorophenoxy)acetyl]carbohydrazonoyl}phenyl 3,4,5-trimethoxybenzoate
330572-06-0 [RN]
KCGMBPIZGGHSGW-MZJWZYIUSA-N

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

AG-690/40145586 [DBID]
BAS 00283409 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    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) =  3.82
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  642.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  278.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.05E-015  (Modified Grain method)
        Subcooled liquid VP: 5.78E-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):  0.3999
           log Kow used: 3.82 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.13721 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.70E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.486E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.82  (KowWin est)
      Log Kaw used:  -14.957  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.777
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0294
       Biowin2 (Non-Linear Model)     :   0.9991
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7977  (months      )
       Biowin4 (Primary Survey Model) :   3.5000  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4817
       Biowin6 (MITI Non-Linear Model):   0.0825
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1838
     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):  7.71E-010 Pa (5.78E-012 mm Hg)
      Log Koa (Koawin est  ): 18.777
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.89E+003 
           Octanol/air (Koa) model:  1.47E+006 
       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 = 111.7202 E-12 cm3/molecule-sec
          Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.149 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    :  1.649E+006
          Log Koc:  6.217 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.117E+000  L/mol-sec
      Kb Half-Life at pH 8:       7.179  days   
      Kb Half-Life at pH 7:      71.793  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.239 (BCF = 173.5)
           log Kow used: 3.82 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.844E+013  hours   (2.018E+012 days)
        Half-Life from Model Lake : 5.284E+014  hours   (2.202E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              22.57  percent
        Total biodegradation:        0.26  percent
        Total sludge adsorption:    22.31  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       3.9e-005        2.3          1000       
       Water     8.72            1.44e+003    1000       
       Soil      89.6            2.88e+003    1000       
       Sediment  1.68            1.3e+004     0          
         Persistence Time: 2.89e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement