ChemSpider 2D Image | 2,4-DEE | C10H10Cl2O3

2,4-DEE

  • Molecular FormulaC10H10Cl2O3
  • Average mass249.091 Da
  • Monoisotopic mass248.000702 Da
  • ChemSpider ID10324

More details:

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

(2,4-Dichlorophénoxy)acétate d'éthyle [French] [ACD/IUPAC Name]
(2,4-Dichlorophenoxy)acetic acid ethyl ester
2,4-D ethyl ester
2,4-DEE
2,4-D-ethyl
208-558-9 [EINECS]
4-06-00-00909 (Beilstein Handbook Reference) [Beilstein]
533-23-3 [RN]
Acetic acid, (2,4-dichlorophenoxy)-, ethyl ester
Acetic acid, 2-(2,4-dichlorophenoxy)-, ethyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2333426 [DBID]
Caswell No. 315AP [DBID]
EPA Pesticide Chemical Code 030060 [DBID]
MFCD00053215 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1695 (estimated with error: 89) NIST Spectra mainlib_90860, replib_290034

    • Retention Index (Normal Alkane):

      1652.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; CAS no: 533233; Active phase: E-301; Substrate: Chromosorb W HMDS (60-80 mesh); Data type: Normal alkane RI; Authors: Chmil, V.D., System of retention indices based on homologous series of chlorophenoxylalkanecarboxylate esters, Zh. Anal. Khim., 34(4), 1979, 615-618, In original 794-798.) NIST Spectra nist ri
      1645.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.82 m; Column type: Packed; CAS no: 533233; Active phase: SP-2100; Carrier gas: N2; Substrate: Supelcoport; Data type: Normal alkane RI; Authors: Faas, L.F.; Moore, J.C., Determination of Pentachlorophenol in Marine Biota and Sea Water by Gas-Liquid Chromatography and High-Pressure Liquid Chromatography, J. Agric. Food Chem., 27(3), 1979, 554-557.) NIST Spectra nist ri
      1659.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 - 150 0C at 30 deg/min; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 260 0C at 10 deg/min; 25 min hold at 260 0C; CAS no: 533233; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Butz, S.; Stan, H.-J., Determination of chlorophenoxy and other acidic herbicide residues in ground water by capillary gas chromatography of their alkyl esters formed by rapid derivatization using various chloroformates, J. Chromatogr., 643, 1993, 227-238.) NIST Spectra nist ri
      1662.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 70 C; End T: 220 C; End time: 1 min; Start time: 5 min; CAS no: 533233; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Fast, D.M.; Reddy, V.V.; Ashley, D.L.; Holler, J.S., Application of analytical standards in method development: Selected chlorinated phenols and herbicides, J. Ass. Offic. Anal. Chem, 72(2), 1989, 378-383.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 313.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 127.0±22.7 °C
Index of Refraction: 1.526
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 262.15
ACD/KOC (pH 5.5): 1874.16
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 262.15
ACD/KOC (pH 7.4): 1874.16
Polar Surface Area: 36 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 190.3±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000498  (Modified Grain method)
    BP  (exp database):  136 @ 1.44 mm Hg deg C
    VP  (exp database):  1.10E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00365 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.2
       log Kow used: 3.39 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  111 mg/L (25 deg C)
        Exper. Ref:  PARIS,DF ET AL. (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.359 mg/L
    Wat Sol (Exper. database match) =  111.00
       Exper. Ref:  PARIS,DF ET AL. (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-006  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
   Exper Database: 3.25E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.405E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -3.877  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5702
   Biowin2 (Non-Linear Model)     :   0.8543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6463
   Biowin6 (MITI Non-Linear Model):   0.4760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0675
 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):  0.487 Pa (0.00365 mm Hg)
  Log Koa (Koawin est  ): 7.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-006 
       Octanol/air (Koa) model:  4.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000223 
       Mackay model           :  0.000493 
       Octanol/air (Koa) model:  0.000363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2610 E-12 cm3/molecule-sec
      Half-Life =     2.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  290.2
      Log Koc:  2.463 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.914 (BCF = 82.01)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      285.9  hours   (11.91 days)
    Half-Life from Model Lake :       3252  hours   (135.5 days)

 Removal In Wastewater Treatment:
    Total removal:              10.92  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.59  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            48.8         1000       
   Water     17.9            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  1               8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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