ChemSpider 2D Image | 2,3,6-Trichlorophenol acetate | C8H5Cl3O2

2,3,6-Trichlorophenol acetate

  • Molecular FormulaC8H5Cl3O2
  • Average mass239.483 Da
  • Monoisotopic mass237.935516 Da
  • ChemSpider ID455349

More details:






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

2,3,6-Trichlorophenol acetate
2,3,6-Trichlorophenyl acetate [ACD/IUPAC Name]
2,3,6-Trichlorphenyl-acetat [German] [ACD/IUPAC Name]
61925-87-9 [RN]
Acétate de 2,3,6-trichlorophényle [French] [ACD/IUPAC Name]
Phenol, 2,3,6-trichloro-, acetate [ACD/Index Name]
(2,3,6-trichlorophenyl) acetate
2,3,6-Trichlorophenol acetate 10 ?g/mL in Isooctane
2,3,6-Trichlorophenol acetate 10 µg/mL in Isooctane
2,3,6-Trichlorophenol acetate 10 µg/mL in Isooctane
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  • Gas Chromatography
    • Retention Index (Kovats):

      1600 (estimated with error: 89) NIST Spectra mainlib_364903, mainlib_250222
      1463 (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: 61925879; 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: 61925879; 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
      1495 (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: 61925879; 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.) NIST Spectra nist ri
      2139 (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: 61925879; 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):

      1459.1 (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: 61925879; 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
      1464.9 (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: 61925879; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 306.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 131.8±26.9 °C
Index of Refraction: 1.555
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 506.30
ACD/KOC (pH 5.5): 3002.05
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 506.30
ACD/KOC (pH 7.4): 3002.05
Polar Surface Area: 26 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 162.9±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00192  (Modified Grain method)
    Subcooled liquid VP: 0.00492 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):  26.48
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.285E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -2.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2605
   Biowin2 (Non-Linear Model)     :   0.0864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1903  (months      )
   Biowin4 (Primary Survey Model) :   3.2352  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3788
   Biowin6 (MITI Non-Linear Model):   0.0879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4693
 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):  0.656 Pa (0.00492 mm Hg)
  Log Koa (Koawin est  ): 6.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E-006 
       Octanol/air (Koa) model:  7.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000165 
       Mackay model           :  0.000366 
       Octanol/air (Koa) model:  6.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2491 E-12 cm3/molecule-sec
      Half-Life =    42.941 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.6
      Log Koc:  2.515 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.788E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.118  days   
  Kb Half-Life at pH 7:      21.178  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.013 (BCF = 103)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       35.9  hours   (1.496 days)
    Half-Life from Model Lake :      521.4  hours   (21.72 days)

 Removal In Wastewater Treatment:
    Total removal:              14.65  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.22  percent
    Total to Air:                1.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.18            1.03e+003    1000       
   Water     13              1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 1.59e+003 hr




                    

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