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2-({(Z)-[2-(3,4-Dimethylphenyl)-1,3-dioxo-2,3-dihydro-4(1H)-isoquinolinylidene]methyl}amino)benzoate
Cc1ccc(cc1C)N2C(=O)c3ccccc3/C(=C/Nc4ccccc4C(=O)[O-])/C2=O
InChI=1S/C25H20N2O4/c1-15-11-12-17(13-16(15)2)27-23(28)19-8-4-3-7-18(19)21(24(27)29)14-26-22-10-6-5-9-20(22)25(30)31/h3-14,26H,1-2H3,(H,30,31)/p-1/b21-14-
LJOPWGHXUONHCK-STZFKDTASA-M
CSID:4636817, http://www.chemspider.com/Chemical-Structure.4636817.html (accessed 17:07, Jul 6, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.71 (Adapted Stein & Brown method) Melting Pt (deg C): 297.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-016 (Modified Grain method) Subcooled liquid VP: 5.15E-013 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): 0.4109 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0008601 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.234E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -15.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6036 Biowin2 (Non-Linear Model) : 0.2353 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0909 (months ) Biowin4 (Primary Survey Model) : 3.0150 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1161 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0430 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): 6.87E-011 Pa (5.15E-013 mm Hg) Log Koa (Koawin est ): 19.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.37E+004 Octanol/air (Koa) model: 9.04E+006 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 = 76.2427 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.683 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 7441 Log Koc: 3.872 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 = 0.500 (BCF = 3.162) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 1.83E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.498E+013 hours (2.707E+012 days) Half-Life from Model Lake : 7.088E+014 hours (2.953E+013 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.000312 2.68 1000 Water 7.82 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 6.72 1.3e+004 0 Persistence Time: 3.06e+003 hr
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