ChemSpider 2D Image | 4-Ethylphenyl 2-(2,4-dichlorophenoxy)propanoate | C17H16Cl2O3

4-Ethylphenyl 2-(2,4-dichlorophenoxy)propanoate

  • Molecular FormulaC17H16Cl2O3
  • Average mass339.213 Da
  • Monoisotopic mass338.047638 Da
  • ChemSpider ID2205017

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

2-(2,4-Dichlorophénoxy)propanoate de 4-éthylphényle [French] [ACD/IUPAC Name]
4-Ethylphenyl 2-(2,4-dichlorophenoxy)propanoate [ACD/IUPAC Name]
4-Ethylphenyl-2-(2,4-dichlorphenoxy)propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-(2,4-dichlorophenoxy)-, 4-ethylphenyl ester [ACD/Index Name]
(4-ethylphenyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
(4-ethylphenyl) 2-(2,4-dichlorophenoxy)propanoate
2-(2,4-Dichloro-phenoxy)-propionic acid 4-ethyl-phenyl ester
496033-80-8 [RN]
AC1MG7IS
AGN-PC-0JUSA1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41306917 [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: 453.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 170.6±27.7 °C
    Index of Refraction: 1.566
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.76
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 8893.01
    ACD/KOC (pH 5.5): 23351.73
    ACD/LogD (pH 7.4): 5.50
    ACD/BCF (pH 7.4): 8893.01
    ACD/KOC (pH 7.4): 23351.73
    Polar Surface Area: 36 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 269.1±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-007  (Modified Grain method)
    Subcooled liquid VP: 9.68E-006 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):  0.1244
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.354E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -4.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5820
   Biowin2 (Non-Linear Model)     :   0.7438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0436  (months      )
   Biowin4 (Primary Survey Model) :   3.2652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2062
   Biowin6 (MITI Non-Linear Model):   0.0362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7334
 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):  0.00129 Pa (9.68E-006 mm Hg)
  Log Koa (Koawin est  ): 9.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00232 
       Octanol/air (Koa) model:  0.00108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0775 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.0793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3290 E-12 cm3/molecule-sec
      Half-Life =     1.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.776E+004
      Log Koc:  4.249 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.395E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.556  days   
  Kb Half-Life at pH 7:      95.561  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.594 (BCF = 3924)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      510.5  hours   (21.27 days)
    Half-Life from Model Lake :       5724  hours   (238.5 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.45  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.251           24.9         1000       
   Water     4.8             1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  47.8            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

    Click to predict properties on the Chemicalize site


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