2-[2-(2-Ethyl-4-methylene-5-oxotetrahydro-2-furanyl)ethyl]-1H-isoindole-1,3(2H)-dione
CCC1(CC(=C)C(=O)O1)CCN2C(=O)c3ccccc3C2=O
InChI=1S/C17H17NO4/c1-3-17(10-11(2)16(21)22-17)8-9-18-14(19)12-6-4-5-7-13(12)15(18)20/h4-7H,2-3,8-10H2,1H3
NMDBGGUDFHJHAV-UHFFFAOYSA-N
CSID:327454, http://www.chemspider.com/Chemical-Structure.327454.html (accessed 10:11, Apr 18, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.68 (Adapted Stein & Brown method) Melting Pt (deg C): 226.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-011 (Modified Grain method) Subcooled liquid VP: 5.12E-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): 69.65 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7053 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.024E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -8.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.237 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5953 Biowin2 (Non-Linear Model) : 0.7530 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4658 (weeks-months) Biowin4 (Primary Survey Model) : 3.4914 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4466 Biowin6 (MITI Non-Linear Model): 0.2335 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0233 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): 6.83E-007 Pa (5.12E-009 mm Hg) Log Koa (Koawin est ): 11.237 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39 Octanol/air (Koa) model: 0.0424 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.772 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.9138 E-12 cm3/molecule-sec Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.062 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 228.3 Log Koc: 2.358 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 = 1.329 (BCF = 21.32) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 6.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.674E+007 hours (6.976E+005 days) Half-Life from Model Lake : 1.827E+008 hours (7.61E+006 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 0.0722 4.89 1000 Water 17.1 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.179 8.1e+003 0 Persistence Time: 1.37e+003 hr
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