ChemSpider 2D Image | Ethyl 3-{[4-(4-chlorophenoxy)butanoyl]amino}benzoate | C19H20ClNO4

Ethyl 3-{[4-(4-chlorophenoxy)butanoyl]amino}benzoate

  • Molecular FormulaC19H20ClNO4
  • Average mass361.819 Da
  • Monoisotopic mass361.108093 Da
  • ChemSpider ID1274982

More details:

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

3-{[4-(4-Chlorophénoxy)butanoyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[4-(4-chlorophenoxy)-1-oxobutyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 3-{[4-(4-chlorophenoxy)butanoyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-3-{[4-(4-chlorphenoxy)butanoyl]amino}benzoat [German] [ACD/IUPAC Name]
432496-11-2 [RN]
AC1LTNV8
AGN-PC-0K6SNL
AKOS002280075
ethyl 3-(4-(4-chlorophenoxy)butanamido)benzoate
ethyl 3-[4-(4-chlorophenoxy)butanamido]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01773603 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 563.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.7±27.3 °C
    Index of Refraction: 1.585
    Molar Refractivity: 97.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1406.89
    ACD/KOC (pH 5.5): 6239.12
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1406.89
    ACD/KOC (pH 7.4): 6239.13
    Polar Surface Area: 65 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 290.3±3.0 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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.05E-008 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):  0.5196
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.778E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -10.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9091
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2209  (months      )
   Biowin4 (Primary Survey Model) :   3.6719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5713
   Biowin6 (MITI Non-Linear Model):   0.3131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5232
 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):  2.73E-006 Pa (2.05E-008 mm Hg)
  Log Koa (Koawin est  ): 15.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3650 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3208
      Log Koc:  3.506 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.042E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.963  days   
  Kb Half-Life at pH 7:       2.107  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.911 (BCF = 814.4)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.737E+009  hours   (1.557E+008 days)
    Half-Life from Model Lake : 4.077E+010  hours   (1.699E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       7.89e-005       8.18         1000       
   Water     7.2             1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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