3,4-Dichlorophenol C6H4Cl2O structure – Flashcards

Flashcard maker : Claire Forth

Molecular Formula C6H4Cl2O
Average mass 163.001 Da
Density 1.5±0.1 g/cm3
Boiling Point 247.1±20.0 °C at 760 mmHg
Flash Point 109.1±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:

      66 °C TCI D0395
      64-68 °C Alfa Aesar
      66-68 °C Manchester Organics E20133
      66-68 °C Oxford University Chemical Safety Data (No longer updated) More details
      63-66 °C Merck Millipore 3400, 820450
      67 °C Jean-Claude Bradley Open Melting Point Dataset 14095, 15349
      68 °C Jean-Claude Bradley Open Melting Point Dataset 20824, 27629, 27630
      66 °C Jean-Claude Bradley Open Melting Point Dataset 27629, 27630, 3297
      64-68 °C Alfa Aesar A12256
      65-67 °C SynQuest 67884, 2601-5-X1
      65-67 °C Oakwood 013050
      66 °C Biosynth Q-200340
    • Experimental Boiling Point:

      252-255 °C Alfa Aesar
      252-255 °C Manchester Organics E20133
      253 °C Oxford University Chemical Safety Data (No longer updated) More details
      252-255 °C Alfa Aesar A12256
      145-146 °C SynQuest 67884, 2601-5-X1
      145-146 °C Oakwood 013050
    • Experimental Flash Point:

      253 °C Biosynth Q-200340
    • Experimental Gravity:

      253 g/mL Biosynth Q-200340
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      66 °C TCI
      66 °C TCI D0395
  • Miscellaneous
    • Appearance:

      light yellow to brown crystals Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy
      [NC-21686]
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-MUS LD50 1685 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-21686]
      20/21/36/37/39 Novochemy
      [NC-21686]
      21/22-36/37/38-51/53 Alfa Aesar A12256
      26-36/37-61 Alfa Aesar A12256
      6.1 Alfa Aesar A12256
      Danger Biosynth Q-200340
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12256
      GHS05; GHS07 Biosynth Q-200340
      GHS07; GHS09 Novochemy
      [NC-21686]
      H302; H315; H318 Biosynth Q-200340
      H302-H312-H315-H319-H335-H411 Alfa Aesar A12256
      H332; H403 Novochemy
      [NC-21686]
      P280; P305+P351+P338 Biosynth Q-200340
      P280h-P273-P305+P351+P338-P337+P313 Alfa Aesar A12256
      P309+P311; P211; P242 Novochemy
      [NC-21686]
      R52/53 Novochemy
      [NC-21686]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Harmful/Corrosive/Store under Argon SynQuest 2601-5-X1, 67884
      Warning Alfa Aesar A12256
      Warning Novochemy
      [NC-21686]
      Xn Abblis Chemicals AB1001897
  • Gas Chromatography
    • Retention Index (Kovats):

      1261 (estimated with error: 89) NIST Spectra mainlib_333423, replib_233841, replib_249781
      1378 (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: 95772; 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: 95772; 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
      1387 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 95772; Active phase: SE-30; Data type: Kovats RI; Authors: Shakirov, L.G.; Tsypysheva, L.G.; Suleimamova, R.A.; Naimushin, A.I.; Tsypyshev, O.Yu., Gas chromatographic determination of the products of the synthesis of chlorine-substituted salicylic acids, Zh. Anal. Khim., 43, 1988, 143-146.) NIST Spectra nist ri
      1374 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 95772; 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
      1384 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 180 C; CAS no: 95772; 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
      2731 (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: 95772; 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: 95772; 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
      2752 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 180 C; CAS no: 95772; 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
      2777 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 200 C; CAS no: 95772; 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):

      1385 (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: 95772; 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
      1383.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 95772; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1408 (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: 95772; 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
      1430 (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: 95772; 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.) NIST Spectra nist ri
    • Retention Index (Linear):

      1382 (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: 95772; 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
      1383 (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: 95772; 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
      1391 (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: 95772; 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
      1429.4 (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: 95772; 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
      2737 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 95772; 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
      2767 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 95772; 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: 95772; 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: 247.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 109.1±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: 3.22
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.45
ACD/KOC (pH 5.5): 1422.77
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 166.97
ACD/KOC (pH 7.4): 1331.25
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) = 3.33
 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): 0.00371 (Modified Grain method)
 MP (exp database): 68 deg C
 BP (exp database): 253 deg C
 Subcooled liquid VP: 0.00942 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): 361.2
 log Kow used: 3.33 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 9260 mg/L (25 deg C)
 Exper. Ref: SHIU,WY ET AL. (1994)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3282.1 mg/L
 Wat Sol (Exper. database match) = 9260.00
 Exper. Ref: SHIU,WY ET AL. (1994)

 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]: 2.203E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.33 (exp database)
 Log Kaw used: -4.900 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.230
 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): 1.26 Pa (0.00942 mm Hg)
 Log Koa (Koawin est ): 8.230
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.39E-006 
 Octanol/air (Koa) model: 4.17E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.63E-005 
 Mackay model : 0.000191 
 Octanol/air (Koa) model: 0.00332 

 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): 0.000139 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 717.6
 Log Koc: 2.856 

 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 = 1.464 (BCF = 29.11)
 log Kow used: 3.33 (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: 9.73 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 9.55 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.82 36.7 1000 
 Water 16.9 900 1000 
 Soil 81.4 1.8e+003 1000 
 Sediment 0.822 8.1e+003 0 
 Persistence Time: 1.18e+003 hr




 

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