naphtho(2,3-a)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
  • Gas Chromatography
    • Retention Index (Lee):

      551.1 (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: 196429; 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: 196429; 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
      555.5 (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: 196429; 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: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 300 C; CAS no: 196429; 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., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 196429; 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
      556.4 (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: 5 K/min; Start T: 60 C; End T: 320 C; End time: 20 min; Start time: 3 min; CAS no: 196429; 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
      544.08 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 350 C; Start time: 2 min; CAS no: 196429; Active phase: XTI-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Engkvist, O.; Borowski, P.; Bemgard, A.; Karlstrom, G.; Lindh, R.; Colmsjo, A., On the relation between retention indexes and the interaction between the solute and the column in gas-liquid chromatography, J. Chem. Inf. Comput. Sci., 36, 1996, 1153-1161.) 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): 7.34
ACD/BCF (pH 5.5): 222764.03
ACD/KOC (pH 5.5): 234187.17
ACD/LogD (pH 7.4): 7.34
ACD/BCF (pH 7.4): 222764.03
ACD/KOC (pH 7.4): 234187.17
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

 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): 1.15E-010 (Modified Grain method)
 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): 0.0005544
 log Kow used: 7.28 (estimated)
 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]: 8.253E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.28 (KowWin est)
 Log Kaw used: -5.490 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.770
 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 ): 12.770
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.81 
 Octanol/air (Koa) model: 1.45 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.985 
 Mackay model : 0.993 
 Octanol/air (Koa) model: 0.991 

 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 : 8.736E+006
 Log Koc: 6.941 

 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 = 4.420 (BCF = 2.628e+004)
 log Kow used: 7.28 (estimated)

 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: 93.94 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.16 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 0.0168 5.13 1000 
 Water 0.762 4.32e+003 1000 
 Soil 42.8 8.64e+003 1000 
 Sediment 56.4 3.89e+004 0 
 Persistence Time: 1.13e+004 hr




 

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