2,2′-Binaphthalene C20H14 structure – Flashcards

Flashcard maker : Patricia Smith

Molecular Formula C20H14
Average mass 254.325 Da
Density 1.1±0.1 g/cm3
Boiling Point 428.9±20.0 °C at 760 mmHg
Flash Point 206.3±15.9 °C
Molar Refractivity 86.5±0.3 cm3
Polarizability 34.3±0.5 10-24cm3
Surface Tension 48.5±3.0 dyne/cm
Molar Volume 222.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      187 °C MolMall
      187 °C Jean-Claude Bradley Open Melting Point Dataset 12815
      188.3 °C Jean-Claude Bradley Open Melting Point Dataset 23367
      187 °C MolMall 12144
      187 °C LabNetwork LN01064346
  • Gas Chromatography
    • Retention Index (Kovats):

      2469 (estimated with error: 55) NIST Spectra mainlib_113373, replib_22970
    • Retention Index (Lee):

      425.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 612782; 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
      421.55 (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: 612782; 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: 612782; 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
      421.3 (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: 612782; 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
      424.4 (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: 612782; 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
      425 (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: 612782; 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
      414.5 (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: 612782; 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
      422.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70 0C ^ 7 0C/min -; 280 0C (2 min) ^ 7 0C/min -; 300 0C (2 min); CAS no: 612782; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Brack, W.; Schirmer, K., Effect-directed identification of oxygen and sulfur heterocycles as major polycyclic aromatic cytochrome P4501A-inducers in a contaminated sedimet, Environ. Sci. Technol., 37, 2003, 3062-3070.) NIST Spectra nist ri
      424.01 (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: 612782; 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
      424 (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: 612782; 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
      426.9 (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: 4 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 612782; 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
      412 (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: 612782; 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
      426.4 (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: 612782; 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
      421.81 (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: 612782; 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
      423.91 (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: 612782; 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: 612782; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 428.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 65.8±0.8 kJ/mol
Flash Point: 206.3±15.9 °C
Index of Refraction: 1.704
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31492.98
ACD/KOC (pH 5.5): 57730.52
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 31492.98
ACD/KOC (pH 7.4): 57730.52
Polar Surface Area: 0 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 222.9±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) = 6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 426.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 152.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.56E-009 (Modified Grain method)
 MP (exp database): 188.3 deg C
 BP (exp database): 452 deg C
 Subcooled liquid VP: 4.38E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.01054
 log Kow used: 6.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0051619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.94E-006 atm-m3/mole
 Group Method: 2.03E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.718E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.11 (KowWin est)
 Log Kaw used: -3.793 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.903
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6265
 Biowin2 (Non-Linear Model) : 0.3537
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6371 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4808 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0705
 Biowin6 (MITI Non-Linear Model): 0.0417
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4999
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.9165
 BioHC Half-Life (days) : 8.2505

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.84E-005 Pa (4.38E-007 mm Hg)
 Log Koa (Koawin est ): 9.903
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0514 
 Octanol/air (Koa) model: 0.00196 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.65 
 Mackay model : 0.804 
 Octanol/air (Koa) model: 0.136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 75.0488 E-12 cm3/molecule-sec
 Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.710 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.707E+005
 Log Koc: 5.887 

 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 = 4.004 (BCF = 1.009e+004)
 log Kow used: 6.11 (estimated)

 Volatilization from Water:
 Henry LC: 2.03E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 461.6 hours (19.23 days)
 Half-Life from Model Lake : 5169 hours (215.4 days)

 Removal In Wastewater Treatment:
 Total removal: 92.57 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 91.80 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0529 3.42 1000 
 Water 3.56 900 1000 
 Soil 35.9 1.8e+003 1000 
 Sediment 60.5 8.1e+003 0 
 Persistence Time: 2.65e+003 hr




 

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