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Ethyl N-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoyl]leucinate
CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)N2C(=O)c3ccccc3C2=O
InChI=1S/C25H28N2O5/c1-4-32-25(31)20(14-16(2)3)26-22(28)21(15-17-10-6-5-7-11-17)27-23(29)18-12-8-9-13-19(18)24(27)30/h5-13,16,20-21H,4,14-15H2,1-3H3,(H,26,28)
MICRODNJZKNSMX-UHFFFAOYSA-N
CSID:4391174, http://www.chemspider.com/Chemical-Structure.4391174.html (accessed 04:52, Jun 1, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.47 (Adapted Stein & Brown method) Melting Pt (deg C): 293.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.75E-016 (Modified Grain method) Subcooled liquid VP: 8.53E-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): 0.2843 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.85122 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.768E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -12.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1068 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2677 (weeks-months) Biowin4 (Primary Survey Model) : 3.5887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1498 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0067 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): 1.14E-010 Pa (8.53E-013 mm Hg) Log Koa (Koawin est ): 17.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64E+004 Octanol/air (Koa) model: 5.41E+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 = 45.9028 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.796 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 : 1.012E+004 Log Koc: 4.005 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec Kb Half-Life at pH 8: 675.915 years Kb Half-Life at pH 7: 6759.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.730 (BCF = 537.3) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 3.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.908E+011 hours (1.628E+010 days) Half-Life from Model Lake : 4.263E+012 hours (1.776E+011 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.0372 5.59 1000 Water 11.1 900 1000 Soil 81.5 1.8e+003 1000 Sediment 7.41 8.1e+003 0 Persistence Time: 1.76e+003 hr
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