Try beta.chemspider
10-(3-Hydroxyphenyl)-7,7-dimethyl-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CC1(CC2=C(C(C3=C(N2)c4ccccc4C3=O)c5cccc(c5)O)C(=O)C1)C
InChI=1S/C24H21NO3/c1-24(2)11-17-20(18(27)12-24)19(13-6-5-7-14(26)10-13)21-22(25-17)15-8-3-4-9-16(15)23(21)28/h3-10,19,25-26H,11-12H2,1-2H3
UMBVIOYTAPHVDS-UHFFFAOYSA-N
CSID:2165380, http://www.chemspider.com/Chemical-Structure.2165380.html (accessed 04:58, May 13, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.86 (Adapted Stein & Brown method) Melting Pt (deg C): 233.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-012 (Modified Grain method) Subcooled liquid VP: 2.05E-010 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): 90 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.709 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.08E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.299E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -15.778 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7248 Biowin2 (Non-Linear Model) : 0.0912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1272 (months ) Biowin4 (Primary Survey Model) : 3.1284 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1040 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2679 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): 2.73E-008 Pa (2.05E-010 mm Hg) Log Koa (Koawin est ): 19.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 110 Octanol/air (Koa) model: 1.07E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.6640 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.556 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.564E+004 Log Koc: 4.981 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 = 1.431 (BCF = 27) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 4.08E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.766E+014 hours (1.152E+013 days) Half-Life from Model Lake : 3.017E+015 hours (1.257E+014 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 1.29e-007 0.601 1000 Water 8.67 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.84 1.3e+004 0 Persistence Time: 2.9e+003 hr
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