ChemSpider 2D Image | 4-{(Z)-[(4-Chlorobenzoyl)hydrazono]methyl}-2-ethoxyphenyl 4-fluorobenzoate | C23H18ClFN2O4

4-{(Z)-[(4-Chlorobenzoyl)hydrazono]methyl}-2-ethoxyphenyl 4-fluorobenzoate

  • Molecular FormulaC23H18ClFN2O4
  • Average mass440.851 Da
  • Monoisotopic mass440.093903 Da
  • ChemSpider ID4716856

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(Z)-[(4-Chlorbenzoyl)hydrazono]methyl}-2-ethoxyphenyl-4-fluorbenzoat [German] [ACD/IUPAC Name]
4-{(Z)-[(4-Chlorobenzoyl)hydrazono]methyl}-2-ethoxyphenyl 4-fluorobenzoate [ACD/IUPAC Name]
4-Fluorobenzoate de 4-{(Z)-[(4-chlorobenzoyl)hydrazono]méthyl}-2-éthoxyphényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-, 2-[(1Z)-[3-ethoxy-4-[(4-fluorobenzoyl)oxy]phenyl]methylene]hydrazide [ACD/Index Name]
[4-[(Z)-[(4-CHLOROBENZOYL)HYDRAZINYLIDENE]METHYL]-2-ETHOXYPHENYL] 4-FLUOROBENZOATE
4-[(1Z)-{[(4-CHLOROPHENYL)FORMAMIDO]IMINO}METHYL]-2-ETHOXYPHENYL 4-FLUOROBENZOATE
4-[(Z)-{2-[(4-chlorophenyl)carbonyl]hydrazinylidene}methyl]-2-ethoxyphenyl 4-fluorobenzoate
4-Fluoro-benzoic acid 4-[(4-chloro-benzoyl)-hydrazonomethyl]-2-ethoxy-phenyl ester

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

BAS 01231462 [DBID]

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

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: 5.76
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7514.36
ACD/KOC (pH 5.5): 20699.23
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7513.69
ACD/KOC (pH 7.4): 20697.37
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) =  5.25

 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):  0.05589
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084569 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.030E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -11.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1487
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6935  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0936
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2865
 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  ): 16.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.6 
       Octanol/air (Koa) model:  1.38E+004 
   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 =  54.5634 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.352 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    :  2.655E+005
      Log Koc:  5.424 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.542E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.651  days   
  Kb Half-Life at pH 7:     226.507  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.343 (BCF = 2200)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.59E+010  hours   (6.626E+008 days)
    Half-Life from Model Lake : 1.735E+011  hours   (7.229E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.000621        4.7          1000       
   Water     2.47            4.32e+003    1000       
   Soil      77              8.64e+003    1000       
   Sediment  20.6            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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