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Cyclohepta[fg]aceanthrylene-5,8-dione
O=C\5c2c1c(ccc/4c1c(c3ccccc23)\C=C\4)C(=O)/C=C/5
InChI=1S/C20H10O2/c21-16-9-10-17(22)19-13-4-2-1-3-12(13)14-7-5-11-6-8-15(16)20(19)18(11)14/h1-10H
MRWBJVCEHXNIAG-UHFFFAOYSA-N
CSID:8260707, http://www.chemspider.com/Chemical-Structure.8260707.html (accessed 19:57, May 3, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.08 (Adapted Stein & Brown method) Melting Pt (deg C): 201.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-009 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 0.09987 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012573 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 : 1.96E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.207E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -10.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6268 Biowin2 (Non-Linear Model) : 0.1294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5304 (weeks-months) Biowin4 (Primary Survey Model) : 3.3960 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1818 Biowin6 (MITI Non-Linear Model): 0.0422 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8144 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): 1.39E-005 Pa (1.04E-007 mm Hg) Log Koa (Koawin est ): 14.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.216 Octanol/air (Koa) model: 185 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.887 Mackay model : 0.945 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.2410 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.777 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.374998 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.084 Hrs Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7016 Log Koc: 3.846 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 = 2.141 (BCF = 138.2) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 1.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.019E+008 hours (2.091E+007 days) Half-Life from Model Lake : 5.475E+009 hours (2.281E+008 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.000157 0.831 1000 Water 9.12 900 1000 Soil 78 1.8e+003 1000 Sediment 12.9 8.1e+003 0 Persistence Time: 2.1e+003 hr
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