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Ethyl 3-(2-chlorophenyl)-3-{[6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoyl]amino}propanoate
CCOC(=O)CC(c1ccccc1Cl)NC(=O)CCCCCN2C(=O)c3ccccc3C2=O
InChI=1S/C25H27ClN2O5/c1-2-33-23(30)16-21(19-12-7-8-13-20(19)26)27-22(29)14-4-3-9-15-28-24(31)17-10-5-6-11-18(17)25(28)32/h5-8,10-13,21H,2-4,9,14-16H2,1H3,(H,27,29)
BQGQMZWAHRLYTK-UHFFFAOYSA-N
CSID:2825268, http://www.chemspider.com/Chemical-Structure.2825268.html (accessed 17:08, May 21, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 706.16 (Adapted Stein & Brown method) Melting Pt (deg C): 308.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.5E-017 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 0.09707 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.788E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -15.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7252 Biowin2 (Non-Linear Model) : 0.7458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0378 (months ) Biowin4 (Primary Survey Model) : 3.4373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1899 Biowin6 (MITI Non-Linear Model): 0.0239 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5902 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): 1.52E-011 Pa (1.14E-013 mm Hg) Log Koa (Koawin est ): 20.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+005 Octanol/air (Koa) model: 5.79E+007 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 = 47.5793 E-12 cm3/molecule-sec Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.698 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 : 2.083E+004 Log Koc: 4.319 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.685E-002 L/mol-sec Kb Half-Life at pH 8: 1.303 years Kb Half-Life at pH 7: 13.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.955 (BCF = 900.8) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 5.83E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.179E+014 hours (9.081E+012 days) Half-Life from Model Lake : 2.378E+015 hours (9.906E+013 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.000454 5.4 1000 Water 7.04 1.44e+003 1000 Soil 80.6 2.88e+003 1000 Sediment 12.3 1.3e+004 0 Persistence Time: 3.25e+003 hr
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