1-Chloronaphthalene C10H7Cl structure – Flashcards

Flashcard maker : Jill Lopez

Molecular Formula C10H7Cl
Average mass 162.616 Da
Density 1.2±0.1 g/cm3
Boiling Point 260.3±9.0 °C at 760 mmHg
Flash Point 121.1±0.0 °C
Molar Refractivity 49.0±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 43.0±3.0 dyne/cm
Molar Volume 135.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -20 °C TCI C0212
      -8 °C Alfa Aesar
      -23–20 °C Oxford University Chemical Safety Data (No longer updated) More details
      -8 °C Jean-Claude Bradley Open Melting Point Dataset 235
      -20 °C Jean-Claude Bradley Open Melting Point Dataset 14083
      -21.5 °C Jean-Claude Bradley Open Melting Point Dataset 15018
      -2.5 °C Jean-Claude Bradley Open Melting Point Dataset 20968
      -8 °C Alfa Aesar A15029
    • Experimental Boiling Point:

      259 °C Alfa Aesar
      263 °C Oxford University Chemical Safety Data (No longer updated) More details
      259 °C Alfa Aesar A15029
      260.3 °C LabNetwork LN00192963
    • Experimental Flash Point:

      121 °C Alfa Aesar
      121 °C Oxford University Chemical Safety Data (No longer updated) More details
      121 °C Alfa Aesar
      121 °F (49.4444 °C)
      Alfa Aesar A15029
      121 °C LabNetwork LN00192963
    • Experimental Gravity:

      20 g/mL Merck Millipore 3089
      20 g/l Merck Millipore 3089, 820315
      1.194 g/mL Alfa Aesar A15029
    • Experimental Refraction Index:

      1.633 Alfa Aesar A15029
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -20 °C TCI
      -20 °C TCI C0212, C2310
  • Miscellaneous
    • Appearance:

      colourless oily liquid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 1540 mg kg-1, ORL-MUS LD50 1091 mg kg-1, ORL-GPG LD50 2000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A15029
      26-36/37 Alfa Aesar A15029
      H302-H315-H319-H335 Alfa Aesar A15029
      Harmful/Irritant SynQuest 1600-5-00
      IRRITANT Matrix Scientific 099829
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15029
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A15029
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A15029
  • Gas Chromatography
    • Retention Index (Kovats):

      1411 (estimated with error: 72) NIST Spectra mainlib_228895, replib_107386, replib_258444, replib_290826
    • Retention Index (Lee):

      236.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 90131; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
      236.15 (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: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 90131; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      236.62 (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: 310 C; Start time: 1 min; CAS no: 90131; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1349 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 90131; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1365.9 (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: 1 K/min; Start T: 40 C; End T: 160 C; CAS no: 90131; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marriott, P.J.; Kinghorn, R.M.; Ong, R.; Morrison, P.; Haglund, P.; Harju, M., Comparison of thermal sweeper and cryogenic modulator technology for comprehensive gas chromatography, J. Hi. Res. Chromatogr., 23(3), 2000, 253-258.) NIST Spectra nist ri
      1382 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 240 C; CAS no: 90131; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Berdague, J.-L.; Denoyer, C.; Le Quere, J.-L.; Semon, E., Volatile components of dry-cured ham, J. Agric. Food Chem., 39(7), 1991, 1257-1261.) NIST Spectra nist ri
      1368 (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: 90131; 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):

      1356.1 (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: 90131; 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
      1354 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 90131; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri
      1376 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 90131; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) 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: 260.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 121.1±0.0 °C
Index of Refraction: 1.643
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 909.04
ACD/KOC (pH 5.5): 4564.09
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 909.04
ACD/KOC (pH 7.4): 4564.09
Polar Surface Area: 0 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 135.5±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) = 3.81
 Log Kow (Exper. database match) = 4.00
 Exper. Ref: LEI,YD ET AL. (2000)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 260.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 34.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0168 (Mean VP of Antoine & Grain methods)
 MP (exp database): -2.5 deg C
 BP (exp database): 259 deg C
 VP (exp database): 2.90E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 25.54
 log Kow used: 4.00 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 17.4 mg/L (25 deg C)
 Exper. Ref: WASIK,SP ET AL. (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10.039 mg/L
 Wat Sol (Exper. database match) = 17.40
 Exper. Ref: WASIK,SP ET AL. (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.90E-004 atm-m3/mole
 Group Method: 3.15E-004 atm-m3/mole
 Exper Database: 3.55E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.408E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.00 (exp database)
 Log Kaw used: -1.838 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.838
 Log Koa (experimental database): 5.800

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4877
 Biowin2 (Non-Linear Model) : 0.2115
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6332 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4478 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2920
 Biowin6 (MITI Non-Linear Model): 0.1755
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2342
 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): 3.87 Pa (0.029 mm Hg)
 Log Koa (Exp database): 5.800
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.76E-007 
 Octanol/air (Koa) model: 1.55E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.8E-005 
 Mackay model : 6.21E-005 
 Octanol/air (Koa) model: 1.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.1948 E-12 cm3/molecule-sec
 Half-Life = 0.704 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.447 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.5E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3038
 Log Koc: 3.483 

 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 = 2.380 (BCF = 239.9)
 log Kow used: 4.00 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000355 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3.404 hours
 Half-Life from Model Lake : 144.1 hours (6.003 days)

 Removal In Wastewater Treatment:
 Total removal: 38.29 percent
 Total biodegradation: 0.29 percent
 Total sludge adsorption: 28.18 percent
 Total to Air: 9.82 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.01 16.9 1000 
 Water 10.7 900 1000 
 Soil 85.8 1.8e+003 1000 
 Sediment 2.53 8.1e+003 0 
 Persistence Time: 966 hr




 

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