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

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

  • Molecular FormulaC23H18ClFN2O4
  • Average mass440.851 Da
  • Monoisotopic mass440.093903 Da
  • ChemSpider ID17517343

  • 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-3-méthylphénoxy)acétyl]hydrazono}méthyl]phényle [French] [ACD/IUPAC Name]
4-[(E)-{[(4-Chlor-3-methylphenoxy)acetyl]hydrazono}methyl]phenyl-3-fluorbenzoat [German] [ACD/IUPAC Name]
4-[(E)-{[(4-Chloro-3-methylphenoxy)acetyl]hydrazono}methyl]phenyl 3-fluorobenzoate [ACD/IUPAC Name]
Benzoic acid, 3-fluoro-, 4-[(E)-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl ester [ACD/Index Name]
(E)-4-((2-(2-(4-chloro-3-methylphenoxy)acetyl)hydrazono)methyl)phenyl 3-fluorobenzoate
[4-[(E)-[[2-(4-CHLORO-3-METHYLPHENOXY)ACETYL]HYDRAZINYLIDENE]METHYL]PHENYL]-3-FLUOROBENZOATE
3-Fluoro-benzoic acid 4-{[2-(4-chloro-3-methyl-phenoxy)-acetyl]-hydrazonomethyl}-phenyl ester
4-[(1E)-{[2-(4-CHLORO-3-METHYLPHENOXY)ACETAMIDO]IMINO}METHYL]PHENYL 3-FLUOROBENZOATE
4-[(E)-{2-[(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene}methyl]phenyl 3-fluorobenzoate
758701-28-9 [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: 1.585
    Molar Refractivity: 115.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.57
    ACD/LogD (pH 5.5): 5.62
    ACD/BCF (pH 5.5): 11032.83
    ACD/KOC (pH 5.5): 27248.60
    ACD/LogD (pH 7.4): 5.62
    ACD/BCF (pH 7.4): 11032.22
    ACD/KOC (pH 7.4): 27247.11
    Polar Surface Area: 77 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 43.9±7.0 dyne/cm
    Molar Volume: 345.3±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) =  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:
       Esters
       Hydrazines

 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 =  32.6671 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.929 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       0.00142         7.86         1000       
   Water     2.85            4.32e+003    1000       
   Soil      81.7            8.64e+003    1000       
   Sediment  15.5            3.89e+004    0          
     Persistence Time: 9.45e+003 hr

    Click to predict properties on the Chemicalize site


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