ChemSpider 2D Image | 2-Phenylnaphthalene | C16H12

2-Phenylnaphthalene

  • Molecular FormulaC16H12
  • Average mass204.266 Da
  • Monoisotopic mass204.093903 Da
  • ChemSpider ID11440

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

210-324-6 [EINECS]
2-Phénylnaphtalène [French] [ACD/IUPAC Name]
2-Phenylnaphthalene [ACD/IUPAC Name]
2-Phenylnaphthalin [German] [ACD/IUPAC Name]
612-94-2 [RN]
Naphthalene, 2-phenyl- [ACD/Index Name]
β-Phenylnaphthalene
β-Phenylnaphthalene
[612-94-2] [RN]
2-Phenyl-naphthalene
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

949VN5DH7A [DBID]
NSC 407592 [DBID]
NSC407592 [DBID]
UNII:949VN5DH7A [DBID]
UNII-949VN5DH7A [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1918 (estimated with error: 55) NIST Spectra mainlib_113420, replib_62837, replib_101249, replib_228789, replib_39310
    • Retention Index (Lee):

      331.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 612942; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 612942; Active phase: OV-101; Data type: Lee RI; Authors: Tucminen, A.; Wickstrom, K.; Pyysalo, H., Determination of Polycyclic Aromatic Compounds by GLC-Selected Ion Monitoring (SIM) Technique, J. Hi. Res. Chromatogr. & Chromatogr. Comm., , 1986, 469-471.) NIST Spectra nist ri
      330.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 612942; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      343.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 612942; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
      355.43 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 8 0C/min -> 120 0C (3 min) ^ 10 0C/min -> 230 0C; CAS no: 612942; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Cheng, D.-X.; Liu, B.-X.; Sun, Y.-A.; Xie, B.; Zhang, H.-L., rapid analysis of pyrolysis products of cholesterol by GC-MS assited with boiling point - Lee retention index, journal of Instrumental Analysis - Fenxi ceshi xuebao, 24(6), 2005, 85-88.) NIST Spectra nist ri
      326.13 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>15C/min =>180C =>5C/min =>280C (10min); CAS no: 612942; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Re-Poppi, N.; Santiago-Silva, M., Polycyclic aromatic hydrocarbons and other selected organic compounds in ambient air of Campo Grande City, Brazil, Atmos. Environ., 39, 2005, 2839-2850.) NIST Spectra nist ri
      330.45 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 300 C; CAS no: 612942; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Marynowski, L.; Pieta, M.; Janeczek, J., Composition and source of polycyclic aromatic compounds in deposited dust from selected sites around the Upper Silesia, Poland, Geol. Q., 48(2), 2004, 169-180.) NIST Spectra nist ri
      326.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 612942; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Lee RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
      330.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 612942; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Lundstedt, S.; Haglund, P.; Oberg, L., Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil, Environ. Toxicol. Chem., 22(7), 2003, 1413-1420.) NIST Spectra nist ri
      330.76 (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: 612942; 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
      330.85 (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: 612942; 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
      326.39 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=>15C/min=>180C=>5C/min=>280C(5min); CAS no: 612942; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) NIST Spectra nist ri
      330.64 (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: 8 K/min; Start T: 60 C; End T: 300 C; End time: 12.5 min; Start time: 1.5 min; CAS no: 612942; Active phase: PTE-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, J.; Jia, C.R.; Wong, C.K.; Wong, P.K., Characterization of polycyclic aromatic hydrocarbons created in lubricating oils, Water Air Soil Poll., 120, 2000, 381-396.) NIST Spectra nist ri
      331.25 (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: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 612942; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri
      333.9 (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: 15 K/min; Start T: 50 C; End T: 300 C; CAS no: 612942; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Durlak, S.K.; Biswas, P.; Shi, J.; Bernhard, M.J., Characterization of polycyclic aromatic hydrocarbon particulate and gaseous emissions from polystyrene combustion, Environ. Sci. Technol., 32, 1998, 2301-2307.) NIST Spectra nist ri
      329.88 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 106C(0.2min)=>40C/min=>120C=>3C/min=>310C(10min); CAS no: 612942; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.11 um; Data type: Lee RI; Authors: Reckendorf, R.M., Identification of phenyl-substituted polycyclic aromatic compounds in ring furnace gases using GC-MS and GC-AED, Chromatographia, 45, 1997, 173-182.) NIST Spectra nist ri
      330.83 (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: 50 C; End T: 300 C; CAS no: 612942; Active phase: SE-54; Data type: Lee RI; Authors: Chen, J., GC and GC/MS methods for the analysis of polycyclic aromatic hydrocarbon (PAH) in sediment of the grand canal of China, Toxicol. Environ. Chem., 54, 1996, 69-73.) NIST Spectra nist ri
      332.59 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 612942; Active phase: SE-54; Data type: Lee RI; Authors: Chen, J., GC and GC/MS methods for the analysis of polycyclic aromatic hydrocarbon (PAH) in sediment of the grand canal of China, Toxicol. Environ. Chem., 54, 1996, 69-73., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 612942; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 612942; Active phase: DB-5; Data type: Lee RI; Authors: Naikwadi, K.P.; Charbonneau, G.M.; Karasek, F.W.; Clement, R.E., Separation and Identification of Organic Compounds in Air Particulate Extracts by High-Performance Liquid Chromatography and Gas Chromatography-Mass Spectrometry, J. Chromatogr., 398, 1987, 227-237., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 612942; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      331 (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: 300 C; Start time: 2 min; CAS no: 612942; Active phase: SPB-5; Data type: Lee RI; Authors: Knobloch, T.; Engewald, W., Identification of some polar polycyclic compounds in emissions from brown-coal-fired residential stoves, J. Hi. Res. Chromatogr., 16, 1993, 239-242.) NIST Spectra nist ri
      329.78 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 612942; Active phase: SE-54; Data type: Lee RI; Authors: Guillen, M.D.; Iglesias, M.J.; Dominguez, A.; Blanco, C.G., Polynuclear aromatic hydrocarbon retention indices on SE-54 stationary phase of the volatile components of a coal tar pitch. Relationships between chromatographic retention and thermal reactivity, J. Chromatogr., 591, 1992, 287-295.) NIST Spectra nist ri
      331.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 612942; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98.) NIST Spectra nist ri
      332.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 612942; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98.) NIST Spectra nist ri
      326.51 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 70C(2min) => 30C/min =>150C =>5C/min =>200C =>4C/min =>310C; CAS no: 612942; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Takada, H.; Onda, T.; Ogura, N., Determination of polycyclic aromatic hydrocarbons in urban street dusts and their source materials by capillary gas chromatography, Environ. Sci. Technol., 24(8), 1990, 1179-1186.) NIST Spectra nist ri
      331.07 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 612942; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.20 um; Data type: Lee RI; Authors: Guillen, M.D.; Blanco, J.; Bermejo, J.; Blanco, C.G., Temperature programmed retention indices of some PAHs on Capillary columns coated with OV-1701 and SE-54, J. Hi. Res. Chromatogr., 12, 1989, 552-554.) NIST Spectra nist ri
      330.29 (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: 3 K/min; Start T: 80 C; End T: 290 C; Start time: 1 min; CAS no: 612942; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Sye, W.-F.; Lin, C.-L.; Yen, D.-P.; Tsai, C.-S., Polycyclic aromatic-hydrocarbons formation from luel and additives combustion, J. Chinese Chem. Soc., 35(1), 1988, 1-11.) NIST Spectra nist ri
      331.98 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 612942; Active phase: DB-5; Data type: Lee RI; Authors: Naikwadi, K.P.; Charbonneau, G.M.; Karasek, F.W.; Clement, R.E., Separation and Identification of Organic Compounds in Air Particulate Extracts by High-Performance Liquid Chromatography and Gas Chromatography-Mass Spectrometry, J. Chromatogr., 398, 1987, 227-237.) NIST Spectra nist ri
      332.17 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 612942; Active phase: DB-5; Data type: Lee RI; Authors: Naikwadi, K.P.; Charbonneau, G.M.; Karasek, F.W.; Clement, R.E., Separation and Identification of Organic Compounds in Air Particulate Extracts by High-Performance Liquid Chromatography and Gas Chromatography-Mass Spectrometry, J. Chromatogr., 398, 1987, 227-237.) NIST Spectra nist ri
      330.73 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 612942; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      332.64 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 612942; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1940 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 300 C; End time: 35 min; CAS no: 612942; Active phase: Ultra-1; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Elizalde-Gonzalez, M.P.; Hutfliess, M.; Hedden, K., Retention index system, adsorption characteristics, and sructure correlations of polycyclic aromatic hydrocarbons in fuels, J. Hi. Res. Chromatogr., 19, 1996, 345-352.) NIST Spectra nist ri
      1949.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 612942; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
    • Retention Index (Linear):

      1949.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 180 C; CAS no: 612942; Active phase: OV-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Zhang, M.-J.; Shen, S.-D.; Chen, S.-Y.; Sun, Y.-H., Analysis of heavy oil fractions in high-temperature coal tar by capillary gas chromatography/fourier transform infrared spectrometry, Chin. J. Chromatogr., 18(3), 2000, 241-246.) NIST Spectra nist ri
      1958.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 180 C; CAS no: 612942; Active phase: OV-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Zhang, M.-J.; Shen, S.-D.; Chen, S.-Y.; Sun, Y.-H., Analysis of heavy oil fractions in high-temperature coal tar by capillary gas chromatography/fourier transform infrared spectrometry, Chin. J. Chromatogr., 18(3), 2000, 241-246.) NIST Spectra nist ri
      1930 (Program type: Complex; Column... (show more) class: Standard non-polar; Column type: Capillary; Description: 50C (2min) =>20C/min =>160C => 5C/min =>210C => 10C/min =>300C; CAS no: 612942; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Oda, J.; Ichikawa, S.; Mori, T., Analysis of polycyclic aromatic hydrocarbons in airborne particulates by capillary GC/MS method with programmed temperature relative retention index, Bunseki Kagaku, 45(9), 1996, 825-835.) NIST Spectra nist ri
      1987 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 612942; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 345.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 56.6±0.8 kJ/mol
Flash Point: 155.9±13.7 °C
Index of Refraction: 1.648
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7604.55
ACD/KOC (pH 5.5): 20876.76
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7604.55
ACD/KOC (pH 7.4): 20876.76
Polar Surface Area: 0 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 188.8±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-005  (Modified Grain method)
    MP  (exp database):  103.5 deg C
    BP  (exp database):  345.5 deg C
    VP  (exp database):  3.50E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000209 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):  2.549
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-005  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.047E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -2.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7784
   Biowin2 (Non-Linear Model)     :   0.8707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7698  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2030
   Biowin6 (MITI Non-Linear Model):   0.1268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0909
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8291
     BioHC Half-Life (days)     :   6.7466

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0279 Pa (0.000209 mm Hg)
  Log Koa (Koawin est  ): 7.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  1.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00387 
       Mackay model           :  0.00854 
       Octanol/air (Koa) model:  0.00101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9118 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.941E+004
      Log Koc:  4.841 

 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 = 3.098 (BCF = 1254)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.92  hours   (1.247 days)
    Half-Life from Model Lake :      446.2  hours   (18.59 days)

 Removal In Wastewater Treatment:
    Total removal:              75.50  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.52  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.543           6.27         1000       
   Water     18              360          1000       
   Soil      63.7            720          1000       
   Sediment  17.7            3.24e+003    0          
     Persistence Time: 545 hr




                    

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