4-Chloroaniline C6H6ClN structure

Flashcard maker : Shelby Arnold

C6H6ClN structure
Molecular FormulaC6H6ClN
Average mass127.572 Da
Density1.2±0.1 g/cm3
Boiling Point232.0±0.0 °C at 760 mmHg
Flash Point89.5±19.8 °C
Molar Refractivity35.4±0.3 cm3
Polarizability14.0±0.5 10-24cm3
Surface Tension45.3±3.0 dyne/cm
Molar Volume103.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      67-72 °C SynQuest
      72 °C TCI C0112
      67-72 °C Alfa Aesar
      72.5 °C Oxford University Chemical Safety Data (No longer updated) More details
      67-71 °C Merck Millipore 1381, 802613
      72.5 °C Jean-Claude Bradley Open Melting Point Dataset 15450, 26608
      70 °C Jean-Claude Bradley Open Melting Point Dataset 13618, 4951
      67-72 °C Alfa Aesar A12879
      67-72 °C SynQuest 62367, 3630-5-Y6
      67-70 °C Oakwood 046750
      67-70 °C LabNetwork LN00175027
    • Experimental Boiling Point:

      232 °C Alfa Aesar
      232 °C Oxford University Chemical Safety Data (No longer updated) More details
      232 °C Alfa Aesar A12879
      232 °C SynQuest 62367, 3630-5-Y6
      232 °C Oakwood 046750
      232 °C LabNetwork LN00175027
    • Experimental Vapor Pressure:

      0.15 mmHg SynQuest 3630-5-Y6
    • Experimental LogP:

      1.756 Vitas-M STK301711
    • Experimental Flash Point:

      120 °C Alfa Aesar
      113 °C Oxford University Chemical Safety Data (No longer updated) More details
      120 °C Alfa Aesar
      120 °F (48.8889 °C)
      Alfa Aesar A12879
      120 °C SynQuest 62367, 3630-5-Y6
      120 °C Oakwood 046750
      120 °C LabNetwork LN00175027
    • Experimental Gravity:

      1.43 g/mL Alfa Aesar A12879
      1.14 g/mL SynQuest 3630-5-Y6
      1.14 g/mL Oakwood 046750
    • Experimental Solubility:

      -1.66 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      72 °C TCI
      72 °C TCI C0112
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-30691]
      white or pale yellow solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,acids, acid chlorides, acid anhydrides, chloroformates, nitrous acid.May be light sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 310 mg kg-1, ORL-MUS LD50 100 mg kg-1, ORL-GPG LD50 350 mg kg-1, IPR-RAT LD50 420 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-30691]
      20/21/36/37/39 Novochemy
      [NC-30691]
      45-23/24/25-43-50/53 Alfa Aesar A12879
      53-45-60-61 Alfa Aesar A12879
      6.1 Alfa Aesar A12879
      Danger Alfa Aesar A12879
      Danger Biosynth W-109393
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12879
      GHS06; GHS08; GHS09 Biosynth W-109393
      GHS07; GHS09 Novochemy
      [NC-30691]
      Gloves, safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      H301; H311; H317; H331; H350; H410 Biosynth W-109393
      H301-H311-H331-H350-H400-H410-H317 Alfa Aesar A12879
      H332; H403 Novochemy
      [NC-30691]
      IRRITANT Matrix Scientific 075006
      P201; P261; P273; P280; P301+P310; P311 Biosynth W-109393
      P261-P280-P301+P310-P361-P405-P501a Alfa Aesar A12879
      P332+P313; P305+P351+P338 Novochemy
      [NC-30691]
      R23/24/25,R43,R45,R50/53 SynQuest 3630-5-Y6
      R52/53 Novochemy
      [NC-30691]
      S23,S24/25,S26,S36/37/39,S38,S45,S53,S60,S61 SynQuest 3630-5-Y6
      T,N Abblis Chemicals AB1002528
      Toxic/Carcinogenic/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold SynQuest 3630-5-Y6, 62367
      Warning Novochemy
      [NC-30691]
  • Gas Chromatography
    • Retention Index (Kovats):

      1172 (estimated with error: 89) NIST Spectra mainlib_291216, replib_372300, replib_98673, replib_228879
      1204 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 106478; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 106478; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) NIST Spectra nist ri
    • Retention Index (Lee):

      202.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 106478; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1159 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 106478; Active phase: SPB-1; Data type: Normal alkane RI; Authors: Vezzani, S.; Moretti, P.; Castello, G., Fast and Accurate Method for the Automatic Prediction of Programmed-Temperature Retention Times, J. Chromatogr. A, 677, 1994, 331-343.) NIST Spectra nist ri
      1157 (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: 106478; 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
      1200.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 106478; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri
      1206.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 106478; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      1224.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 300 C; End time: 4 min; Start time: 5 min; CAS no: 106478; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1198 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 106478; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
    • Retention Index (Linear):

      1201 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 106478; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 232.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 89.5±19.8 °C
Index of Refraction: 1.598
Molar Refractivity: 35.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.17
ACD/KOC (pH 5.5): 218.54
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.55
ACD/KOC (pH 7.4): 224.85
Polar Surface Area: 26 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 103.7±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) = 1.72
 Log Kow (Exper. database match) = 1.83
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 216.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): 24.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0237 (Modified Grain method)
 MP (exp database): 72.5 deg C
 BP (exp database): 232 deg C
 VP (exp database): 2.70E-02 mm Hg at 26 deg C
 Subcooled liquid VP: 0.0796 mm Hg (26 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2572
 log Kow used: 1.83 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3900 mg/L (25 deg C)
 Exper. Ref: KILZER,L ET AL. (1979) @2ND

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5232.4 mg/L
 Wat Sol (Exper. database match) = 3900.00
 Exper. Ref: KILZER,L ET AL. (1979) @2ND

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.41E-006 atm-m3/mole
 Group Method: 1.86E-006 atm-m3/mole
 Exper Database: 1.16E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.547E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.83 (exp database)
 Log Kaw used: -4.324 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 6.154
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2706
 Biowin2 (Non-Linear Model) : 0.0615
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5757 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3900 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2140
 Biowin6 (MITI Non-Linear Model): 0.1070
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2257
 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): 10.6 Pa (0.0796 mm Hg)
 Log Koa (Koawin est ): 6.154
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.83E-007 
 Octanol/air (Koa) model: 3.5E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.02E-005 
 Mackay model : 2.26E-005 
 Octanol/air (Koa) model: 2.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.4297 E-12 cm3/molecule-sec
 Half-Life = 0.340 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.084 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.64E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 72.53
 Log Koc: 1.861 

 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 = 0.709 (BCF = 5.118)
 log Kow used: 1.83 (expkow database)

 Volatilization from Water:
 Henry LC: 1.16E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 571.2 hours (23.8 days)
 Half-Life from Model Lake : 6326 hours (263.6 days)

 Removal In Wastewater Treatment:
 Total removal: 2.18 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.02 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.376 5.97 1000 
 Water 34.6 900 1000 
 Soil 64.9 1.8e+003 1000 
 Sediment 0.112 8.1e+003 0 
 Persistence Time: 748 hr




 

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