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Methyl 3-[(3-chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)amino]benzoate
COC(=O)c1cccc(c1)NC2=C(C(=O)c3ccccc3C2=O)Cl
InChI=1S/C18H12ClNO4/c1-24-18(23)10-5-4-6-11(9-10)20-15-14(19)16(21)12-7-2-3-8-13(12)17(15)22/h2-9,20H,1H3
YXFXJSDMAFOQHZ-UHFFFAOYSA-N
CSID:627573, http://www.chemspider.com/Chemical-Structure.627573.html (accessed 17:45, Apr 27, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.93 (Adapted Stein & Brown method) Melting Pt (deg C): 201.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-009 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 2.707 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6668 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.359E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -12.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4275 Biowin2 (Non-Linear Model) : 0.0809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2311 (months ) Biowin4 (Primary Survey Model) : 3.3302 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1842 Biowin6 (MITI Non-Linear Model): 0.0161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9113 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): 1.4E-005 Pa (1.05E-007 mm Hg) Log Koa (Koawin est ): 16.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.214 Octanol/air (Koa) model: 2.72E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.886 Mackay model : 0.945 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.0996 E-12 cm3/molecule-sec Half-Life = 0.884 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.608 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec Half-Life = 45.794 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 111 Log Koc: 2.045 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.371E-003 L/mol-sec Kb Half-Life at pH 8: 2.344 years Kb Half-Life at pH 7: 23.436 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.534 (BCF = 34.2) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.011E+010 hours (2.088E+009 days) Half-Life from Model Lake : 5.466E+011 hours (2.278E+010 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 1.24e-006 20.8 1000 Water 8.5 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.49 1.3e+004 0 Persistence Time: 2.92e+003 hr
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