2-chlornaphthalen C10H7Cl structure

C10H7Cl structure
Molecular Formula C10H7Cl
Average mass 162.616 Da
Density 1.2±0.1 g/cm3
Boiling Point 256.0±0.0 °C at 760 mmHg
Flash Point 115.2±8.6 °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 Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1411 (estimated with error: 72) NIST Spectra mainlib_231009, replib_114938, replib_161078
    • Retention Index (Lee):

      235.9 (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: 91587; 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
      237 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 91587; Active phase: HP5-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 7, 2005, 500-508.) NIST Spectra nist ri
      236 (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: 91587; 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):

      1343 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 91587; 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
      1359.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 91587; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) 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: 91587; 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
      1379 (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: 91587; 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
      1366 (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: 91587; 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):

      1353 (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: 91587; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 256.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 115.2±8.6 °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) = 4.14
 Exper. Ref: Hansch,C et al. (1995)

 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): 0.00903 (Modified Grain method)
 MP (exp database): 61 deg C
 BP (exp database): 256 deg C
 VP (exp database): 1.22E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0277 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 19.4
 log Kow used: 4.14 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 11.7 mg/L (25 deg C)
 Exper. Ref: MACKAY,D & SHIU,W (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10.039 mg/L
 Wat Sol (Exper. database match) = 11.70
 Exper. Ref: MACKAY,D & SHIU,W (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: 3.20E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.960E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.14 (exp database)
 Log Kaw used: -1.883 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 6.023
 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): 3.69 Pa (0.0277 mm Hg)
 Log Koa (Exp database): 5.800
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.12E-007 
 Octanol/air (Koa) model: 1.55E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.93E-005 
 Mackay model : 6.5E-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): 4.72E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2976
 Log Koc: 3.474 

 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 = 2.488 (BCF = 307.5)
 log Kow used: 4.14 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00032 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3.634 hours
 Half-Life from Model Lake : 146.6 hours (6.107 days)

 Removal In Wastewater Treatment:
 Total removal: 43.30 percent
 Total biodegradation: 0.34 percent
 Total sludge adsorption: 34.83 percent
 Total to Air: 8.13 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.964 16.9 1000 
 Water 10.6 900 1000 
 Soil 84.9 1.8e+003 1000 
 Sediment 3.47 8.1e+003 0 
 Persistence Time: 989 hr




 

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