2-(2,5-Dimethylphenyl)-2-oxoethyl 2-[4-(ethoxycarbonyl)phenyl]-1,3-dioxo-5-isoindolinecarboxylate
CCOC(=O)c1ccc(cc1)N2C(=O)c3ccc(cc3C2=O)C(=O)OCC(=O)c4cc(ccc4C)C
InChI=1S/C28H23NO7/c1-4-35-27(33)18-7-10-20(11-8-18)29-25(31)21-12-9-19(14-23(21)26(29)32)28(34)36-15-24(30)22-13-16(2)5-6-17(22)3/h5-14H,4,15H2,1-3H3
NUXCLAVGUKRJFT-UHFFFAOYSA-N
CSID:2952521, http://www.chemspider.com/Chemical-Structure.2952521.html (accessed 15:24, Mar 28, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.61 (Adapted Stein & Brown method) Melting Pt (deg C): 296.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.52E-016 (Modified Grain method) Subcooled liquid VP: 5.85E-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): 0.2771 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.273E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -12.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.966 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9809 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2345 (months ) Biowin4 (Primary Survey Model) : 3.4459 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3373 Biowin6 (MITI Non-Linear Model): 0.0444 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9375 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): 7.8E-011 Pa (5.85E-013 mm Hg) Log Koa (Koawin est ): 16.966 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.85E+004 Octanol/air (Koa) model: 2.27E+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 = 12.9988 E-12 cm3/molecule-sec Half-Life = 0.823 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.874 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 : 536.2 Log Koc: 2.729 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.947E+001 L/mol-sec Kb Half-Life at pH 8: 9.891 hours Kb Half-Life at pH 7: 4.121 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.620 (BCF = 41.72) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 3.33E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.874E+011 hours (1.614E+010 days) Half-Life from Model Lake : 4.226E+012 hours (1.761E+011 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.0413 19.7 1000 Water 8.81 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 3.37 1.3e+004 0 Persistence Time: 2.76e+003 hr
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