tetrahelicene C18H12 structure

C18H12 structure
Molecular Formula C18H12
Average mass 228.288 Da
Density 1.2±0.1 g/cm3
Boiling Point 436.7±12.0 °C at 760 mmHg
Flash Point 209.1±13.7 °C
Molar Refractivity 79.8±0.3 cm3
Polarizability 31.6±0.5 10-24cm3
Surface Tension 53.5±3.0 dyne/cm
Molar Volume 191.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2210 (estimated with error: 174) NIST Spectra mainlib_230558, replib_10852
      2427 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.50 mm; Column length: 50 m; Column type: Capillary; Start T: 270 C; CAS no: 195197; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Grimmer, G.; Bohnke, H., Bestimmung des Gesamtgehaltes aller polycyclischen aromatischen Kohlenwasserstoffe in Luftstaub und Kraftfahrzeugabgas mit der Capillar-Gas-Chromatographie, Z. Anal. Chem., 261, 1972, 310-314., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 250 C; CAS no: 195197; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Rudenko, B.A.; Bulychova, Z.Yu.; Topunov, V.N.; Itsikson, L.B., Regularities in changes of retention indices for polycyclic aromatic hydrocarbons depending on their structure and polarity of stationary phase, Zh. Anal. Khim., 39(4), 1984, 700-706.) NIST Spectra nist ri
    • Retention Index (Lee):

      389.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; CAS no: 195197; Active phase: OV-101; Carrier gas: N2; Data type: Lee RI; Authors: Grimmer. G.; Bohnke, H.; Glaser, A., Polyscyclische aromatische Kohlen-wasserstoffe im Abgas von Kraftfahrzeugen, Erdol und Kohle., 30(9), 1977, 411-417.) NIST Spectra nist ri
      390.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 195197; 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
      391.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 345 C; Start time: 1.5 min; CAS no: 195197; Active phase: PE-5; Phase thickness: 0.18 um; Data type: Lee RI; Authors: Jamoussi, B.; Kanzari, F.; Hassine, B.B.; Abderrabba, A., Using Bezier curves for the calculation of retention indices of polycyclic aromatic hydrocarbons in the so-called Lee’s scale in temperature-programmed gas chromatography with mass spectrometry detection, J. Chromatogr. Sci., 45, 2007, 22-27.) NIST Spectra nist ri
      390.57 (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) =;6C/min =;258C=;2C/min =;300C(4min); CAS no: 195197; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Li, K.; Lambert, P.; Yang, C., Identification, characterization and quantitation of pyrogenic polycylic aromatic hydrocarbons and other organic compounds in tire fire products, J. Chromatogr. A, 1139, 2007, 14-26., 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: 195197; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P., Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs, in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85.) NIST Spectra nist ri
      391.07 (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: 195197; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P., Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs, in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85., 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: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 195197; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wise, S.A.; Benner, B.A.; Byrd, G.D.; Chesler, S.N.; Rebbert, R.E.; Schantz, M.M., Determination of polycyclic aromatic hydrocarbons in a coal tar standard reference material, Anal. Chem., 60, 1988, 887-894., 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: 195197; 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
      391.24 (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: 195197; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P., Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs, in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85., 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: 195197; 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
      391.11 (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: 6 K/min; Start T: 50 C; End T: 310 C; End time: 10 min; Start time: 1.5 min; CAS no: 195197; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 39(24), 2005, 9547-9560.) NIST Spectra nist ri
      389.36 (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: 195197; 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
      391.1 (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: 195197; 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
      390.89 (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: 195197; 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
      389.52 (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: 195197; 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
      391.12 (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: 195197; 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
      394.3 (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: 195197; 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
      388.58 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 195197; 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
      389.97 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 195197; 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
      390.27 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 195197; 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
      391.39 (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: 195197; 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 type: Capillary; CAS no: 195197; 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
    • Retention Index (Normal Alkane):

      2390 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 4 m; Column type: Packed; Start T: 210 C; CAS no: 195197; Active phase: OV-1; Carrier gas: Nitrogen; Substrate: Gas-Chrom Q (60-80 mesh); Data type: Normal alkane RI; Authors: Nicoud, J.F.; Moradpour, A.; Balavoine, G.; Kagan, H.; Martin, R.H.; Deblecker, M., Chromatographie en phase vapeur d’helicenes et de diaryl-1,2 ethylenes, J. Chromatogr., 66, 1972, 43-53., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 210 C; CAS no: 195197; Active phase: OV-1; Carrier gas: Nitrogen; Substrate: Gas-Chrom Q; Data type: Normal alkane RI; Authors: Nicoud, J.F.; Balavoine, G.; Kagan, H.; Martin, R.H.; Deblecker, M., Chromatographie en phase vapeur d’helicenes et de diaryl-1,2-ethylenes, J. Chromatogr., 66, 1972, 43-53.) NIST Spectra nist ri
      2400 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 4 m; Column type: Packed; Start T: 220 C; CAS no: 195197; Active phase: OV-1; Carrier gas: Nitrogen; Substrate: Gas-Chrom Q (60-80 mesh); Data type: Normal alkane RI; Authors: Nicoud, J.F.; Moradpour, A.; Balavoine, G.; Kagan, H.; Martin, R.H.; Deblecker, M., Chromatographie en phase vapeur d’helicenes et de diaryl-1,2 ethylenes, J. Chromatogr., 66, 1972, 43-53., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 220 C; CAS no: 195197; Active phase: OV-1; Carrier gas: Nitrogen; Substrate: Gas-Chrom Q; Data type: Normal alkane RI; Authors: Nicoud, J.F.; Balavoine, G.; Kagan, H.; Martin, R.H.; Deblecker, M., Chromatographie en phase vapeur d’helicenes et de diaryl-1,2-ethylenes, J. Chromatogr., 66, 1972, 43-53.) NIST Spectra nist ri
    • Retention Index (Linear):

      2400.2 (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: 195197; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 436.7±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 66.7±0.8 kJ/mol
Flash Point: 209.1±13.7 °C
Index of Refraction: 1.771
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17650.33
ACD/KOC (pH 5.5): 38142.78
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17650.33
ACD/KOC (pH 7.4): 38142.78
Polar Surface Area: 0 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 191.8±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) = 5.52
 Log Kow (Exper. database match) = 5.81
 Exper. Ref: De Maagd,PG et al. (1998)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 399.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 135.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.56E-009 (Modified Grain method)
 MP (exp database): 258.2 deg C
 BP (exp database): 448 deg C
 VP (exp database): 6.23E-09 mm Hg at 25 deg C
 Subcooled liquid VP: 1.26E-006 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): 0.02635
 log Kow used: 5.81 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.00345 mg/L (25 deg C)
 Exper. Ref: LANDE,SS ET AL. (1985)
 Water Sol (Exper. database match) = 0.002 mg/L (25 deg C)
 Exper. Ref: MILLER,MM ET AL. (1985)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.021758 mg/L
 Wat Sol (Exper. database match) = 0.00
 Exper. Ref: LANDE,SS ET AL. (1985)
 Wat Sol (Exper. database match) = 0.00
 Exper. Ref: MILLER,MM ET AL. (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.01E-006 atm-m3/mole
 Group Method: 1.77E-006 atm-m3/mole
 Exper Database: 5.23E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.778E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.81 (exp database)
 Log Kaw used: -3.670 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.480
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0184
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8953 (months )
 Biowin4 (Primary Survey Model) : 2.8161 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1316
 Biowin6 (MITI Non-Linear Model): 0.0677
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3091
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 2.5363
 BioHC Half-Life (days) : 343.7614

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000168 Pa (1.26E-006 mm Hg)
 Log Koa (Koawin est ): 9.480
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0179 
 Octanol/air (Koa) model: 0.000741 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.392 
 Mackay model : 0.588 
 Octanol/air (Koa) model: 0.056 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 50.0000 E-12 cm3/molecule-sec
 Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.567 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.361E+005
 Log Koc: 5.373 

 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 = 3.774 (BCF = 5939)
 log Kow used: 5.81 (expkow database)

 Volatilization from Water:
 Henry LC: 5.23E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 170.7 hours (7.112 days)
 Half-Life from Model Lake : 1989 hours (82.86 days)

 Removal In Wastewater Treatment:
 Total removal: 91.15 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 90.38 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.053 5.13 1000 
 Water 3.56 1.44e+003 1000 
 Soil 43.7 2.88e+003 1000 
 Sediment 52.7 1.3e+004 0 
 Persistence Time: 3.66e+003 hr




 

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