2-[(4-Fluorobenzyl)amino]-2-oxoethyl 2-allyl-1,3-dioxo-5-isoindolinecarboxylate
C=CCN1C(=O)c2ccc(cc2C1=O)C(=O)OCC(=O)NCc3ccc(cc3)F
InChI=1S/C21H17FN2O5/c1-2-9-24-19(26)16-8-5-14(10-17(16)20(24)27)21(28)29-12-18(25)23-11-13-3-6-15(22)7-4-13/h2-8,10H,1,9,11-12H2,(H,23,25)
MHWBMWRGUHWFCU-UHFFFAOYSA-N
CSID:1987801, http://www.chemspider.com/Chemical-Structure.1987801.html (accessed 04:04, Apr 19, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.50 (Adapted Stein & Brown method) Melting Pt (deg C): 280.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-015 (Modified Grain method) Subcooled liquid VP: 5E-012 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): 7.711 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.416 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.134E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -14.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1332 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0023 (months ) Biowin4 (Primary Survey Model) : 3.7237 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1399 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4039 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): 6.67E-010 Pa (5E-012 mm Hg) Log Koa (Koawin est ): 17.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.5E+003 Octanol/air (Koa) model: 1.67E+005 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 = 58.7974 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.183 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 1763 Log Koc: 3.246 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.875E+000 L/mol-sec Kb Half-Life at pH 8: 2.791 days Kb Half-Life at pH 7: 27.905 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.664 (BCF = 46.08) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 4.22E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.762E+013 hours (1.151E+012 days) Half-Life from Model Lake : 3.013E+014 hours (1.256E+013 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 7.55e-005 3.67 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.308 1.3e+004 0 Persistence Time: 2.71e+003 hr
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