2,3,4,5-tetrachlorophenol C6H2Cl4O structure – Flashcards

Flashcard maker : Patricia Smith

C6H2Cl4O structure
Molecular Formula C6H2Cl4O
Average mass 231.891 Da
Density 1.7±0.1 g/cm3
Boiling Point 289.4±35.0 °C at 760 mmHg
Flash Point 128.8±25.9 °C
Molar Refractivity 47.7±0.3 cm3
Polarizability 18.9±0.5 10-24cm3
Surface Tension 52.8±3.0 dyne/cm
Molar Volume 135.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      116.5 °C Jean-Claude Bradley Open Melting Point Dataset 17871
  • Gas Chromatography
    • Retention Index (Kovats):

      1621 (estimated with error: 89) NIST Spectra mainlib_235586, replib_55553
      1536 (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: 4901513; 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: 4901513; 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
      1517 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 4901513; 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
      1558 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 180 C; CAS no: 4901513; 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
      2730 (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: 4901513; 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: 4901513; 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
      2751 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 180 C; CAS no: 4901513; 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
      2776 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 200 C; CAS no: 4901513; 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):

      1517 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4901513; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Yu, H.; Zazhi, J., Relationship between chromatogram retention index and toxicity of chlorinated phenols and chlorinated benzenes to Guppy, J. Enviropn. Health (Chinese), 22(6), 2005, 441-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      1521 (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: 4901513; 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
      1545 (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: 4901513; 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
      1552 (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: 4901513; 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
      2733 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 4901513; 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
      2763 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 4901513; 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
      2774 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 4901513; 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: 1.7±0.1 g/cm3
Boiling Point: 289.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 128.8±25.9 °C
Index of Refraction: 1.621
Molar Refractivity: 47.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1091.56
ACD/KOC (pH 5.5): 4911.94
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 71.85
ACD/KOC (pH 7.4): 323.33
Polar Surface Area: 20 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 135.7±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) = 4.09
 Log Kow (Exper. database match) = 4.21
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 288.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): 85.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000162 (Modified Grain method)
 MP (exp database): 116.5 deg C
 Subcooled liquid VP: 0.0013 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): 28.69
 log Kow used: 4.21 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 192.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.69E-007 atm-m3/mole
 Group Method: 3.46E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.723E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.21 (exp database)
 Log Kaw used: -5.161 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.371
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0233
 Biowin2 (Non-Linear Model) : 0.0006
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9167 (months )
 Biowin4 (Primary Survey Model) : 2.8915 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1194
 Biowin6 (MITI Non-Linear Model): 0.0117
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7877
 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): 0.173 Pa (0.0013 mm Hg)
 Log Koa (Koawin est ): 9.371
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.73E-005 
 Octanol/air (Koa) model: 0.000577 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000625 
 Mackay model : 0.00138 
 Octanol/air (Koa) model: 0.0441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.5459 E-12 cm3/molecule-sec
 Half-Life = 6.919 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 83.026 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2002
 Log Koc: 3.302 

 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 = 2.142 (BCF = 138.6)
 log Kow used: 4.21 (expkow database)

 Volatilization from Water:
 Henry LC: 3.46E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2578 hours (107.4 days)
 Half-Life from Model Lake : 2.826E+004 hours (1177 days)

 Removal In Wastewater Treatment:
 Total removal: 40.47 percent
 Total biodegradation: 0.40 percent
 Total sludge adsorption: 40.06 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 0.691 166 1000 
 Water 10.7 1.44e+003 1000 
 Soil 83.2 2.88e+003 1000 
 Sediment 5.36 1.3e+004 0 
 Persistence Time: 2.17e+003 hr




 

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