4-Chloroanisole C7H7ClO structure

Flashcard maker : Lily Taylor

C7H7ClO structure
Molecular Formula C7H7ClO
Average mass 142.583 Da
Density 1.1±0.1 g/cm3
Boiling Point 184.4±13.0 °C at 760 mmHg
Flash Point 78.3±0.0 °C
Molar Refractivity 37.8±0.3 cm3
Polarizability 15.0±0.5 10-24cm3
Surface Tension 32.7±3.0 dyne/cm
Molar Volume 125.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -18 °C TCI C0122
      -18 °C Alfa Aesar
      -18 °C Oxford University Chemical Safety Data (No longer updated) More details
      -18 °C Jean-Claude Bradley Open Melting Point Dataset 13847, 15011, 4952
      -18 °C Alfa Aesar A11377
      -18 °C Oakwood
      [080276]
      -18 °C LabNetwork LN00222354
    • Experimental Boiling Point:

      198-200 °C Alfa Aesar
      192-202 °C Oxford University Chemical Safety Data (No longer updated) More details
      198-200 °C Alfa Aesar A11377
      198-202 °C Oakwood
      [080276]
      198-202 °C LabNetwork LN00222354
    • Experimental Flash Point:

      78 °C Alfa Aesar
      78 °C Oxford University Chemical Safety Data (No longer updated) More details
      78 °C Alfa Aesar
      78 °F (25.5556 °C)
      Alfa Aesar A11377
      74 °C Oakwood
      [080276]
      74 °C LabNetwork LN00222354
    • Experimental Gravity:

      20 g/mL Merck Millipore 3073
      20 g/l Merck Millipore 3073, 820274
      1.17 g/mL Alfa Aesar A11377
      1.164 g/mL Oakwood
      [080276]
      1.164 g/mL Fluorochem
      1.164 g/l Fluorochem 080276
    • Experimental Refraction Index:

      1.535 Alfa Aesar A11377
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -18 °C TCI
      -18 °C TCI C0122
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11377
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1049 (estimated with error: 89) NIST Spectra mainlib_118553, replib_39018, replib_227851
      1090 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 623121; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1094 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 623121; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1108 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 623121; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1131.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 623121; Active phase: Apiezon M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Jalali-Heravi, M.; Garkani-Nejad, Z., Prediction of gas chromatographic retention indices of some benzene derivatives, J. Chromatogr., 648, 1993, 389-393.) NIST Spectra nist ri
      1120 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 623121; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices of the halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 389, 1987, 240-244., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 623121; Active phase: Apolane; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 361, 1986, 57-61.) NIST Spectra nist ri
      1592 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 in; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 623121; Active phase: Carbowax 20M; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 361, 1986, 57-61.) NIST Spectra nist ri
      1645 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 623121; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1648 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 623121; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1656 (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: 623121; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1077 (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: 623121; 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
      1109.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50 0C (2 min) ^ 7 0C/min -> 140 0C ^ 17.5 0C/min -> 260 0C; CAS no: 623121; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Seitz, L.M.; Ram, M.S., Volatile methoxybenzene compounds in grains with off-odors, J. Agric. Food Chem., 48, 2000, 4279-4289.) NIST Spectra nist ri
    • Retention Index (Linear):

      1079.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 623121; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1082 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 623121; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1090 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 623121; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1093 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 623121; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1123.5 (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: 623121; 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
      1607 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 623121; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1613 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 623121; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1630 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 623121; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 184.4±13.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 78.3±0.0 °C
Index of Refraction: 1.515
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.35
ACD/KOC (pH 5.5): 583.51
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.35
ACD/KOC (pH 7.4): 583.51
Polar Surface Area: 9 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 125.4±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) = 2.72
 Log Kow (Exper. database match) = 2.78
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 183.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): -9.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.409 (Mean VP of Antoine & Grain methods)
 MP (exp database): <-18 deg C
 BP (exp database): 197.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 345.1
 log Kow used: 2.78 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 237 mg/L (25 deg C)
 Exper. Ref: LUN,R ET AL. (1995)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 233.79 mg/L
 Wat Sol (Exper. database match) = 237.00
 Exper. Ref: LUN,R ET AL. (1995)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.36E-004 atm-m3/mole
 Group Method: 3.70E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.224E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.78 (exp database)
 Log Kaw used: -2.016 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.796
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6292
 Biowin2 (Non-Linear Model) : 0.7715
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6194 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5538 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5226
 Biowin6 (MITI Non-Linear Model): 0.5032
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1505
 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): 49.7 Pa (0.373 mm Hg)
 Log Koa (Koawin est ): 4.796
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.03E-008 
 Octanol/air (Koa) model: 1.53E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.18E-006 
 Mackay model : 4.83E-006 
 Octanol/air (Koa) model: 1.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.1082 E-12 cm3/molecule-sec
 Half-Life = 1.505 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.057 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.5E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 190.8
 Log Koc: 2.280 

 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 = 1.441 (BCF = 27.58)
 log Kow used: 2.78 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0037 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.407 hours
 Half-Life from Model Lake : 115.5 hours (4.812 days)

 Removal In Wastewater Treatment:
 Total removal: 60.49 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 2.64 percent
 Total to Air: 57.79 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 12.1 36.1 1000 
 Water 36 900 1000 
 Soil 51.4 1.8e+003 1000 
 Sediment 0.51 8.1e+003 0 
 Persistence Time: 229 hr




 

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