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4-Chloro-3,5-dimethylphenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
Cc1cc(cc(c1Cl)C)OC(=O)C(C)N2C(=O)c3ccccc3C2=O
InChI=1S/C19H16ClNO4/c1-10-8-13(9-11(2)16(10)20)25-19(24)12(3)21-17(22)14-6-4-5-7-15(14)18(21)23/h4-9,12H,1-3H3
OLVIDKSACHKYEB-UHFFFAOYSA-N
CSID:2068687, http://www.chemspider.com/Chemical-Structure.2068687.html (accessed 02:10, May 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.29 (Adapted Stein & Brown method) Melting Pt (deg C): 231.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-011 (Modified Grain method) Subcooled liquid VP: 2.59E-009 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): 0.9282 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.912E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -7.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.135 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6783 Biowin2 (Non-Linear Model) : 0.7588 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1924 (months ) Biowin4 (Primary Survey Model) : 3.2581 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0796 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9559 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): 3.45E-007 Pa (2.59E-009 mm Hg) Log Koa (Koawin est ): 12.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69 Octanol/air (Koa) model: 0.335 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.6557 E-12 cm3/molecule-sec Half-Life = 0.472 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1171 Log Koc: 3.069 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.673E-001 L/mol-sec Kb Half-Life at pH 8: 12.022 days Kb Half-Life at pH 7: 120.222 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.706 (BCF = 507.8) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 4.72E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.346E+006 hours (9.776E+004 days) Half-Life from Model Lake : 2.56E+007 hours (1.067E+006 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.134 11.3 1000 Water 10.1 1.44e+003 1000 Soil 81.5 2.88e+003 1000 Sediment 8.25 1.3e+004 0 Persistence Time: 2.24e+003 hr
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