Dibenzo[a,l]pyrene C24H14 structure

C24H14 structure
Molecular Formula C24H14
Average mass 302.368 Da
Density 1.3±0.1 g/cm3
Boiling Point 552.3±17.0 °C at 760 mmHg
Flash Point 282.0±15.1 °C
Molar Refractivity 108.1±0.3 cm3
Polarizability 42.9±0.5 10-24cm3
Surface Tension 66.5±3.0 dyne/cm
Molar Volume 230.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Stability:

      Stable, but may be heat sensitive – keep cool.Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Treat as potentially harmful. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      3086 (estimated with error: 174) NIST Spectra mainlib_292156, replib_253134
      3423 (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: 191300; 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.) NIST Spectra nist ri
    • Retention Index (Lee):

      553 (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: 191300; 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
      541.9 (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: 5 K/min; Start T: 60 C; End T: 320 C; End time: 20 min; Start time: 3 min; CAS no: 191300; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Sauvain, J.-J.; Duc, T.V., Approaches to identifying and quantifying polycyclic aromatic hydrocarbons of molecular weight 302 in diesel particulates, J. Sep. Sci., 27, 2004, 78-88.) NIST Spectra nist ri
      540.01 (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: 191300; 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
      538.21 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 191300; Active phase: 5 % Phenyl methyl siloxane; Data type: Lee RI; Authors: Allen J.O.; Durant J.L.; Dookeran N.M.; Taghizadeh K.; Plummer E.F.; Lafleur A.L.; Sarofim A.F.; Smith K.A., Measurement of C24H14 polycyclic aromatic hydrocarbons associated with a size-segregated urban aerosol, Environ. Sci. Technol., 32, 1998, 1928-1932.) NIST Spectra nist ri
    • Retention Index (Linear):

      3468 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 33.3 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 191300; Active phase: SE-52; Carrier gas: He; Data type: Linear RI; Authors: Beernaert, H., Gas Chromatographic Analysis of Polyclylic Aromatic Hydrocarbons, J. Chromatogr., 173, 1979, 109-118.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 80.2±0.8 kJ/mol
Flash Point: 282.0±15.1 °C
Index of Refraction: 1.913
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 7.42
ACD/BCF (pH 5.5): 255538.53
ACD/KOC (pH 5.5): 258363.95
ACD/LogD (pH 7.4): 7.42
ACD/BCF (pH 7.4): 255538.53
ACD/KOC (pH 7.4): 258363.95
Polar Surface Area: 0 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 230.2±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) = 7.28
 Log Kow (Exper. database match) = 7.71
 Exper. Ref: De Voogt,P et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 513.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): 215.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.03E-011 (Modified Grain method)
 MP (exp database): 233.5 deg C
 Subcooled liquid VP: 1.24E-008 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): 0.0002404
 log Kow used: 7.71 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.2475e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.91E-008 atm-m3/mole
 Group Method: 1.41E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.163E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.71 (exp database)
 Log Kaw used: -5.490 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.200
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0537
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7316 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7092 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0724
 Biowin6 (MITI Non-Linear Model): 0.0108
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4999
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 2.7975
 BioHC Half-Life (days) : 627.2661

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.65E-006 Pa (1.24E-008 mm Hg)
 Log Koa (Koawin est ): 13.200
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.81 
 Octanol/air (Koa) model: 3.89 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.985 
 Mackay model : 0.993 
 Octanol/air (Koa) model: 0.997 

 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): 0.989 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.104E+006
 Log Koc: 6.959 

 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 = 3.837 (BCF = 6875)
 log Kow used: 7.71 (expkow database)

 Volatilization from Water:
 Henry LC: 1.41E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.221E+004 hours (3009 days)
 Half-Life from Model Lake : 7.879E+005 hours (3.283E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 94.00 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.22 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 0.0167 5.13 1000 
 Water 0.731 4.32e+003 1000 
 Soil 42.4 8.64e+003 1000 
 Sediment 56.8 3.89e+004 0 
 Persistence Time: 1.13e+004 hr




 

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