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2-[2-(6-Methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-oxoethyl]-4-nitro-1H-isoindole-1,3(2H)-dione
CC1=CC(N(c2c1cc(cc2)OC)C(=O)CN3C(=O)c4cccc(c4C3=O)[N+](=O)[O-])(C)C
InChI=1S/C23H21N3O6/c1-13-11-23(2,3)25(17-9-8-14(32-4)10-16(13)17)19(27)12-24-21(28)15-6-5-7-18(26(30)31)20(15)22(24)29/h5-11H,12H2,1-4H3
HFJKOSOATXHZIB-UHFFFAOYSA-N
CSID:1021219, http://www.chemspider.com/Chemical-Structure.1021219.html (accessed 05:58, Jul 9, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.67 (Adapted Stein & Brown method) Melting Pt (deg C): 291.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-015 (Modified Grain method) Subcooled liquid VP: 1.14E-012 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): 0.5941 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40348 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.205E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -14.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3933 Biowin2 (Non-Linear Model) : 0.0782 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7429 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2402 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2748 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0405 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): 1.52E-010 Pa (1.14E-012 mm Hg) Log Koa (Koawin est ): 17.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+004 Octanol/air (Koa) model: 1.94E+005 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 = 116.7418 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.099 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 1321 Log Koc: 3.121 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 = 2.096 (BCF = 124.7) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 1.32E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.256E+012 hours (3.856E+011 days) Half-Life from Model Lake : 1.01E+014 hours (4.207E+012 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.000375 1.05 1000 Water 4.63 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.724 3.89e+004 0 Persistence Time: 7.55e+003 hr
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