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2-Acetoxy-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid
CC(=O)ON1C(=O)c2cccc3c2c(cc(c3)S(=O)(=O)O)C1=O
InChI=1S/C14H9NO7S/c1-7(16)22-15-13(17)10-4-2-3-8-5-9(23(19,20)21)6-11(12(8)10)14(15)18/h2-6H,1H3,(H,19,20,21)
CFEVKXSLIVMPNH-UHFFFAOYSA-N
CSID:2626348, http://www.chemspider.com/Chemical-Structure.2626348.html (accessed 08:51, May 5, 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) = -2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.72 (Adapted Stein & Brown method) Melting Pt (deg C): 266.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-016 (Modified Grain method) Subcooled liquid VP: 5.04E-014 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): 7.294e+004 log Kow used: -2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6399e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.895E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.45 (KowWin est) Log Kaw used: -14.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3642 Biowin2 (Non-Linear Model) : 0.0584 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6004 (weeks-months) Biowin4 (Primary Survey Model) : 3.3856 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2217 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0975 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): 6.72E-012 Pa (5.04E-014 mm Hg) Log Koa (Koawin est ): 12.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46E+005 Octanol/air (Koa) model: 0.351 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.9566 E-12 cm3/molecule-sec Half-Life = 0.631 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.569 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 81.55 Log Koc: 1.911 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.359E+004 L/mol-sec Kb Half-Life at pH 8: 51.003 seconds Kb Half-Life at pH 7: 8.501 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.45 (estimated) Volatilization from Water: Henry LC: 6.08E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.763E+013 hours (7.347E+011 days) Half-Life from Model Lake : 1.924E+014 hours (8.015E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0264 15.1 1000 Water 46.6 900 1000 Soil 53.3 1.8e+003 1000 Sediment 0.0895 8.1e+003 0 Persistence Time: 957 hr
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