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4-[(1,3-Dioxo-2,3-dihydro-1H-isoindol-5-yl)amino]-4-oxobutanoate
[O-]C(=O)CCC(=O)Nc1ccc2C(=O)NC(=O)c2c1
InChI=1S/C12H10N2O5/c15-9(3-4-10(16)17)13-6-1-2-7-8(5-6)12(19)14-11(7)18/h1-2,5H,3-4H2,(H,13,15)(H,16,17)(H,14,18,19)/p-1
BOAYUVNHWIKFHG-UHFFFAOYSA-M
CSID:5798519, http://www.chemspider.com/Chemical-Structure.5798519.html (accessed 06:43, May 30, 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) = 0.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.96 (Adapted Stein & Brown method) Melting Pt (deg C): 277.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-014 (Modified Grain method) Subcooled liquid VP: 7.44E-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): 737.3 log Kow used: 0.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53198 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.756E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.15 (KowWin est) Log Kaw used: -17.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9055 Biowin2 (Non-Linear Model) : 0.9321 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9301 (weeks ) Biowin4 (Primary Survey Model) : 4.0604 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3633 Biowin6 (MITI Non-Linear Model): 0.1413 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2207 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): 9.92E-010 Pa (7.44E-012 mm Hg) Log Koa (Koawin est ): 17.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02E+003 Octanol/air (Koa) model: 7.31E+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 = 14.3845 E-12 cm3/molecule-sec Half-Life = 0.744 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.923 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.15 (estimated) Volatilization from Water: Henry LC: 1.16E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.173E+015 hours (3.405E+014 days) Half-Life from Model Lake : 8.916E+016 hours (3.715E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.38e-007 17.8 1000 Water 38.3 360 1000 Soil 61.7 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 584 hr
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