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2-(7-Methyl-2-quinolinyl)-1H-indene-1,3(2H)-dione
Cc1ccc2ccc(nc2c1)C3C(=O)c4ccccc4C3=O
InChI=1S/C19H13NO2/c1-11-6-7-12-8-9-15(20-16(12)10-11)17-18(21)13-4-2-3-5-14(13)19(17)22/h2-10,17H,1H3
HUNOPLLEKHNEKN-UHFFFAOYSA-N
CSID:2120587, http://www.chemspider.com/Chemical-Structure.2120587.html (accessed 00:30, Jul 7, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.83 (Adapted Stein & Brown method) Melting Pt (deg C): 194.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-009 (Modified Grain method) Subcooled liquid VP: 2.64E-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): 1.247 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 332.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.75E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.334E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -11.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7338 Biowin2 (Non-Linear Model) : 0.3051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3696 (weeks-months) Biowin4 (Primary Survey Model) : 3.2517 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1985 Biowin6 (MITI Non-Linear Model): 0.0794 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2597 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): 3.52E-005 Pa (2.64E-007 mm Hg) Log Koa (Koawin est ): 16.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0852 Octanol/air (Koa) model: 5.12E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.755 Mackay model : 0.872 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.6465 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.502 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6161 Log Koc: 3.790 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 = 2.127 (BCF = 133.9) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 6.75E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.47E+010 hours (6.126E+008 days) Half-Life from Model Lake : 1.604E+011 hours (6.683E+009 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 2.34e-006 7.01 1000 Water 9.18 900 1000 Soil 78.4 1.8e+003 1000 Sediment 12.4 8.1e+003 0 Persistence Time: 2.09e+003 hr
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