2,3-Dichlorophenol C6H4Cl2O structure

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C6H4Cl2O structure
Molecular Formula C6H4Cl2O
Average mass 163.001 Da
Density 1.5±0.1 g/cm3
Boiling Point 206.0±0.0 °C at 760 mmHg
Flash Point 101.6±15.8 °C
Molar Refractivity 37.9±0.3 cm3
Polarizability 15.0±0.5 10-24cm3
Surface Tension 47.9±3.0 dyne/cm
Molar Volume 111.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      59 °C TCI D0391
      57-60 °C Alfa Aesar
      56 °C Oxford University Chemical Safety Data (No longer updated) More details
      55-58 °C Merck Millipore 3397, 820447
      59 °C Jean-Claude Bradley Open Melting Point Dataset 1258, 14091
      58 °C Jean-Claude Bradley Open Melting Point Dataset 19496, 27549, 27550
      56 °C Jean-Claude Bradley Open Melting Point Dataset 15144, 27549, 27550
      57-60 °C Alfa Aesar B22943
      57-60 °C SynQuest 77933, 2601-5-05
      55-57 °C Oakwood
      [008840]
      55-57 °C LabNetwork LN00242360
    • Experimental Boiling Point:

      206 °C Alfa Aesar
      206 °C Oxford University Chemical Safety Data (No longer updated) More details
      206 °C Alfa Aesar B22943
      206 °C SynQuest 77933, 2601-5-05
    • Experimental Flash Point:

      115 °C Alfa Aesar
      115 °C Oxford University Chemical Safety Data (No longer updated) More details
      115 °C Alfa Aesar
      115 °F (46.1111 °C)
      Alfa Aesar B22943
      115 °C SynQuest 77933, 2601-5-05
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      55-57 °C J&K Scientific 539529
      59 °C TCI
      59 °C TCI D0391
  • Miscellaneous
    • Appearance:

      light brown crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with oxidizing agents, acid chlorides, acid anhydrides. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 2376 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      21/22-36/37/38-51/53 Alfa Aesar B22943
      26-36/37-61 Alfa Aesar B22943
      6.1 Alfa Aesar B22943
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B22943
      GHS07 Biosynth W-105454
      H302-H312-H315-H319-H335-H411 Alfa Aesar B22943
      H315; H319 Biosynth W-105454
      P280h-P273-P305+P351+P338-P337+P313 Alfa Aesar B22943
      P305+P351+P338 Biosynth W-105454
      Safety glasses, gloves. In case of skin contact, washing the skin withpolyethylene glycol is recommended. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Harmful/Irritant/Store under Argon SynQuest 2601-5-05, 77933
      Warning Alfa Aesar B22943
      Warning Biosynth W-105454
  • Gas Chromatography
    • Retention Index (Kovats):

      1261 (estimated with error: 89) NIST Spectra mainlib_333419, replib_122361, replib_249777, replib_230611
      1180 (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: 576249; 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., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 576249; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1169 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 576249; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1188 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 180 C; CAS no: 576249; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      2160 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.35 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 576249; Active phase: FFAP; 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., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 160 C; CAS no: 576249; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      2143 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 180 C; CAS no: 576249; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      2152 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 200 C; CAS no: 576249; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1144 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 576249; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1200 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 30 0C/min -> 200 0C ^ 8 0C/min -> 280 0C (10 min); CAS no: 576249; Active phase: PTE-5; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Nakano, T.; Fujimori, K.; Takaishi, Y.; Okuno, T., GC/MS-SIM analysis of polychlorobenzenes, polychlorophenols and polychloronaphthalenes, Report of the Environmental Science Institute of Hyogo Prefecture, 24, 1992, 30-37., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 30 0C/min -> 200 0C ^ 8 0C/min -> 280 0C (10 min); CAS no: 576249; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Nakano, T.; Fujimori, K.; Takaishi, Y.; Okuno, T., GC/MS-SIM analysis of polychlorobenzenes, polychlorophenols and polychloronaphthalenes, Report of the Environmental Science Institute of Hyogo Prefecture, 24, 1992, 30-37.) NIST Spectra nist ri
    • Retention Index (Linear):

      1155 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 576249; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1165 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 576249; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1173 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 576249; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1193.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 576249; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      2107 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 576249; Active phase: FFAP; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      2117 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 576249; Active phase: FFAP; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      2131 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 576249; Active phase: FFAP; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) 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: 206.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 101.6±15.8 °C
Index of Refraction: 1.594
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.78
ACD/KOC (pH 5.5): 1092.42
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 71.80
ACD/KOC (pH 7.4): 633.66
Polar Surface Area: 20 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 111.8±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) = 2.80
 Log Kow (Exper. database match) = 2.84
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 233.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 46.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0613 (Modified Grain method)
 MP (exp database): 58 deg C
 BP (exp database): 206 deg C
 VP (exp database): 5.80E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.123 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): 946.6
 log Kow used: 2.84 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3600 mg/L (25 deg C)
 Exper. Ref: CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3282.1 mg/L
 Wat Sol (Exper. database match) = 3600.00
 Exper. Ref: CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.08E-007 atm-m3/mole
 Group Method: 4.77E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.389E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.84 (exp database)
 Log Kaw used: -4.900 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.740
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4209
 Biowin2 (Non-Linear Model) : 0.0810
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4821 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3216 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3284
 Biowin6 (MITI Non-Linear Model): 0.1456
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1740
 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): 16.4 Pa (0.123 mm Hg)
 Log Koa (Koawin est ): 7.740
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.83E-007 
 Octanol/air (Koa) model: 1.35E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.61E-006 
 Mackay model : 1.46E-005 
 Octanol/air (Koa) model: 0.00108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.9851 E-12 cm3/molecule-sec
 Half-Life = 1.531 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.375 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.06E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 732.5
 Log Koc: 2.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.087 (BCF = 12.21)
 log Kow used: 2.84 (expkow database)

 Volatilization from Water:
 Henry LC: 4.77E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1568 hours (65.35 days)
 Half-Life from Model Lake : 1.722E+004 hours (717.4 days)

 Removal In Wastewater Treatment:
 Total removal: 4.56 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.42 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.37 155 1000 
 Water 17.8 900 1000 
 Soil 80.5 1.8e+003 1000 
 Sediment 0.287 8.1e+003 0 
 Persistence Time: 1.21e+003 hr




 

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