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2-(3-Methoxyphenyl)-2-oxoethyl 2-(1-naphthyl)-1,3-dioxo-5-isoindolinecarboxylate
COc1cccc(c1)C(=O)COC(=O)c2ccc3c(c2)C(=O)N(C3=O)c4cccc5c4cccc5
InChI=1S/C28H19NO6/c1-34-20-9-4-8-18(14-20)25(30)16-35-28(33)19-12-13-22-23(15-19)27(32)29(26(22)31)24-11-5-7-17-6-2-3-10-21(17)24/h2-15H,16H2,1H3
UJWGUVNNZHNLJN-UHFFFAOYSA-N
CSID:1109705, http://www.chemspider.com/Chemical-Structure.1109705.html (accessed 16:23, Jun 3, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 706.76 (Adapted Stein & Brown method) Melting Pt (deg C): 309.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.17E-017 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 0.5131 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041846 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.558E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -13.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8389 Biowin2 (Non-Linear Model) : 0.9067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2302 (months ) Biowin4 (Primary Survey Model) : 3.4600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1490 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5955 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): 1.47E-011 Pa (1.1E-013 mm Hg) Log Koa (Koawin est ): 17.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+005 Octanol/air (Koa) model: 2.82E+004 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 = 148.8044 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.863 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 : 1.119E+004 Log Koc: 4.049 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.933E+001 L/mol-sec Kb Half-Life at pH 8: 9.958 hours Kb Half-Life at pH 7: 4.149 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.494 (BCF = 31.2) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 1.85E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.828E+011 hours (2.845E+010 days) Half-Life from Model Lake : 7.449E+012 hours (3.104E+011 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.0345 1.73 1000 Water 12.1 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 3.14 1.3e+004 0 Persistence Time: 1.89e+003 hr
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