ChemSpider 2D Image | 2-[(2-Ethylphenyl)amino]-2-oxoethyl 4-(2,4-dichlorophenoxy)butanoate | C20H21Cl2NO4

2-[(2-Ethylphenyl)amino]-2-oxoethyl 4-(2,4-dichlorophenoxy)butanoate

  • Molecular FormulaC20H21Cl2NO4
  • Average mass410.291 Da
  • Monoisotopic mass409.084778 Da
  • ChemSpider ID3299756

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

2-[(2-Ethylphenyl)amino]-2-oxoethyl 4-(2,4-dichlorophenoxy)butanoate [ACD/IUPAC Name]
2-[(2-Ethylphenyl)amino]-2-oxoethyl-4-(2,4-dichlorphenoxy)butanoat [German] [ACD/IUPAC Name]
4-(2,4-Dichlorophénoxy)butanoate de 2-[(2-éthylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-(2,4-dichlorophenoxy)-, 2-[(2-ethylphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
[2-(2-ethylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
2-((2-ethylphenyl)amino)-2-oxoethyl 4-(2,4-dichlorophenoxy)butanoate
2-(2-ethylanilino)-2-oxoethyl 4-(2,4-dichlorophenoxy)butanoate
500194-01-4 [RN]
AC1N3C9R
AGN-PC-0L52EW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-964/40951945 [DBID]
ZINC04669065 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 596.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 314.3±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 106.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 6345.71
    ACD/KOC (pH 5.5): 18340.21
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 6345.84
    ACD/KOC (pH 7.4): 18340.58
    Polar Surface Area: 65 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 317.1±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-011  (Modified Grain method)
    Subcooled liquid VP: 3.47E-009 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):  0.1104
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -10.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7583
   Biowin2 (Non-Linear Model)     :   0.9398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8323  (months      )
   Biowin4 (Primary Survey Model) :   3.3681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3693
   Biowin6 (MITI Non-Linear Model):   0.0661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9519
 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):  4.63E-007 Pa (3.47E-009 mm Hg)
  Log Koa (Koawin est  ): 15.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48 
       Octanol/air (Koa) model:  1.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5673 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9781
      Log Koc:  3.990 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.540E-001  L/mol-sec
  Kb Half-Life at pH 8:      52.081  days   
  Kb Half-Life at pH 7:       1.426  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.248 (BCF = 1772)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.859E+009  hours   (7.745E+007 days)
    Half-Life from Model Lake : 2.028E+010  hours   (8.449E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.000915        8.4          1000       
   Water     5.64            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  22.8            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

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