4H-Cyclopenta[def]phenanthren-4-one C15H8O structure – Flashcards

Flashcard maker : Joseph Fraser

C15H8O structure
Molecular Formula C15H8O
Average mass 204.223 Da
Density 1.4±0.1 g/cm3
Boiling Point 411.6±12.0 °C at 760 mmHg
Flash Point 185.9±14.5 °C
Molar Refractivity 65.0±0.3 cm3
Polarizability 25.8±0.5 10-24cm3
Surface Tension 69.9±3.0 dyne/cm
Molar Volume 147.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1957 (estimated with error: 174) NIST Spectra mainlib_101287
    • Retention Index (Lee):

      341.2 (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: 5737133; 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
      342.9 (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: 40 C; End T: 300 C; Start time: 2 min; CAS no: 5737133; 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
    • Retention Index (Normal Alkane):

      1977 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 20 0C/min -> 160 0C ^ 5 0C/min -> 210 0C ^ 10 0C/min -> 300 0C; CAS no: 5737133; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Oda, J.; Yasuhara, A.; Matsunaga, K.; Saito, Y., Identification of polycyclic aromatic hydrocarbons of the particulate accumulated in the tunnel duct of freeway and generation of their oxygenated derivatives, Jpn. J. Toxicol. Environ. Health, 44(5), 1998, 334-351.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 411.6±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 185.9±14.5 °C
Index of Refraction: 1.832
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1024.50
ACD/KOC (pH 5.5): 4971.92
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1024.50
ACD/KOC (pH 7.4): 4971.92
Polar Surface Area: 17 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 147.8±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) = 4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 375.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): 132.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.67E-006 (Modified Grain method)
 Subcooled liquid VP: 3.19E-005 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): 0.9438
 log Kow used: 4.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.21745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.40E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.602E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.14 (KowWin est)
 Log Kaw used: -5.464 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.604
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6571
 Biowin2 (Non-Linear Model) : 0.4147
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7254 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5309 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2880
 Biowin6 (MITI Non-Linear Model): 0.1714
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3192
 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): 0.00425 Pa (3.19E-005 mm Hg)
 Log Koa (Koawin est ): 9.604
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000705 
 Octanol/air (Koa) model: 0.000986 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0248 
 Mackay model : 0.0534 
 Octanol/air (Koa) model: 0.0731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.9951 E-12 cm3/molecule-sec
 Half-Life = 2.141 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.696 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0391 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3590
 Log Koc: 3.555 

 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 = 1.647 (BCF = 44.34)
 log Kow used: 4.14 (estimated)

 Volatilization from Water:
 Henry LC: 8.4E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9962 hours (415.1 days)
 Half-Life from Model Lake : 1.088E+005 hours (4533 days)

 Removal In Wastewater Treatment:
 Total removal: 36.84 percent
 Total biodegradation: 0.37 percent
 Total sludge adsorption: 36.46 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 0.389 51.4 1000 
 Water 12.6 900 1000 
 Soil 82.9 1.8e+003 1000 
 Sediment 4.12 8.1e+003 0 
 Persistence Time: 1.57e+003 hr




 

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