ChemSpider 2D Image | 2,4-Dichlorophenyl acetate | C8H6Cl2O2

2,4-Dichlorophenyl acetate

  • Molecular FormulaC8H6Cl2O2
  • Average mass205.038 Da
  • Monoisotopic mass203.974487 Da
  • ChemSpider ID21388

More details:

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

2,4-Dichlorophenyl acetate [ACD/IUPAC Name]
2,4-Dichlorphenyl-acetat [German] [ACD/IUPAC Name]
6341-97-5 [RN]
Acétate de 2,4-dichlorophényle [French] [ACD/IUPAC Name]
Phenol, 2,4-dichloro-, 1-acetate
Phenol, 2,4-dichloro-, acetate [ACD/Index Name]
"2,4-DICHLOROPHENYL ACETATE"
(2,4-dichlorophenyl) acetate
2, 4-Dichlorophenol acetate
2,4-Dichloroacetoxybenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-17249 [DBID]
BRN 1948460 [DBID]
NSC 48668 [DBID]
NSC48668 [DBID]
ZINC00152454 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1420 (estimated with error: 89) NIST Spectra mainlib_364912, replib_250031, replib_9325
      1317 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 6341975; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXI. Capillary column studies of the chlorinated phenyl acetates, J. Chromatogr., 257, 1983, 267-273., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 6341975; Active phase: SE-30; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382.) NIST Spectra nist ri
      1351 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 6341975; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXI. Capillary column studies of the chlorinated phenyl acetates, J. Chromatogr., 257, 1983, 267-273., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 180 C; CAS no: 6341975; Active phase: SE-30; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri
      1986 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 6341975; Active phase: OV-351; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1319.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 80 C; 80-220 C at 10 deg/min; hold 220 C for 2 min; 220-265 C at 4 deg/min; CAS no: 6341975; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Sithole, B.B.; Williams, D.T.; Lastoria, C.; Robertson, J.L., Determination of halogenated phenols in raw and potable water by selected ion gas chromatography-mass spectrometry, J. Ass. Offic. Anal. Chem, 69(3), 1986, 466-473.) NIST Spectra nist ri
      1320.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 240 C; CAS no: 6341975; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Knuutinen, J.; Korhonen, I.O.O., Gas chromatographic separation of acetylated chlorinated phenols, guaiacols and catechols on an SE-30 quartz capillary column, J. Chromatogr., 257, 1983, 127-131.) NIST Spectra nist ri

    • Retention Index (Linear):

      1325 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 3 min; CAS no: 6341975; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Urbanczyk, A.; Staniewski, J.; Szymanowski, J., Abraham model in gas chromatography of phenol pollutants, Anal. Chim. Acta., 466, 2002, 151-159.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 268.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 115.1±23.6 °C
Index of Refraction: 1.540
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.59
ACD/KOC (pH 5.5): 862.07
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.59
ACD/KOC (pH 7.4): 862.07
Polar Surface Area: 26 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 151.0±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0217  (Modified Grain method)
    BP  (exp database):  244.5 deg C
    Subcooled liquid VP: 0.0353 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):  143.4
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.083E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -2.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4593
   Biowin2 (Non-Linear Model)     :   0.5363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4833
   Biowin6 (MITI Non-Linear Model):   0.2678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1625
 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):  4.71 Pa (0.0353 mm Hg)
  Log Koa (Koawin est  ): 5.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-007 
       Octanol/air (Koa) model:  1.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.3E-005 
       Mackay model           :  5.1E-005 
       Octanol/air (Koa) model:  1.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7509 E-12 cm3/molecule-sec
      Half-Life =    14.244 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.1
      Log Koc:  2.288 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.606E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.079  days   
  Kb Half-Life at pH 7:      30.788  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.517 (BCF = 32.86)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.01  hours   (1.042 days)
    Half-Life from Model Lake :      392.9  hours   (16.37 days)

 Removal In Wastewater Treatment:
    Total removal:               6.58  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.62  percent
    Total to Air:                1.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.34            342          1000       
   Water     18.3            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  0.32            8.1e+003     0          
     Persistence Time: 974 hr

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