phenalenone C13H8O structure – Flashcards

Flashcard maker : Julia Rush

C13H8O structure
Molecular Formula C13H8O
Average mass 180.202 Da
Density 1.3±0.1 g/cm3
Boiling Point 355.2±35.0 °C at 760 mmHg
Flash Point 157.9±20.9 °C
Molar Refractivity 56.0±0.3 cm3
Polarizability 22.2±0.5 10-24cm3
Surface Tension 56.3±3.0 dyne/cm
Molar Volume 142.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      153-156 °C Oxford University Chemical Safety Data (No longer updated) More details
      154.5 °C Jean-Claude Bradley Open Melting Point Dataset 15038
      154 °C Jean-Claude Bradley Open Melting Point Dataset 19579
      153 °C Biosynth J-504714
    • Experimental Boiling Point:

      355.2 °C Biosynth J-504714
    • Experimental Gravity:

      157.9 g/mL Biosynth J-504714
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1751 (estimated with error: 57) NIST Spectra mainlib_238811, replib_113295
    • Retention Index (Lee):

      320.74 (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: 548390; 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
      317.42 (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: 548390; 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
      317 (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: 548390; 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
      319.7 (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: 548390; 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
      319.8 (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: 548390; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 355.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 157.9±20.9 °C
Index of Refraction: 1.716
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 189.70
ACD/KOC (pH 5.5): 1486.80
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 189.70
ACD/KOC (pH 7.4): 1486.80
Polar Surface Area: 17 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 142.4±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) = 3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 331.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 99.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.77E-005 (Modified Grain method)
 MP (exp database): 154 deg C
 VP (exp database): 6.80E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000128 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): 5.468
 log Kow used: 3.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.9792 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.03E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.676E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.39 (KowWin est)
 Log Kaw used: -5.376 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.766
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6686
 Biowin2 (Non-Linear Model) : 0.4992
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7785 (weeks )
 Biowin4 (Primary Survey Model) : 3.5655 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3554
 Biowin6 (MITI Non-Linear Model): 0.2563
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2754
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0171 Pa (0.000128 mm Hg)
 Log Koa (Koawin est ): 8.766
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000176 
 Octanol/air (Koa) model: 0.000143 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00631 
 Mackay model : 0.0139 
 Octanol/air (Koa) model: 0.0113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 23.8679 E-12 cm3/molecule-sec
 Half-Life = 0.448 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.378 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1055
 Log Koc: 3.023 

 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 = 1.068 (BCF = 11.68)
 log Kow used: 3.39 (estimated)

 Volatilization from Water:
 Henry LC: 1.03E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7632 hours (318 days)
 Half-Life from Model Lake : 8.337E+004 hours (3474 days)

 Removal In Wastewater Treatment:
 Total removal: 10.77 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 10.60 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 0.422 5.91 1000 
 Water 22.7 360 1000 
 Soil 76.1 720 1000 
 Sediment 0.805 3.24e+003 0 
 Persistence Time: 517 hr




 

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