Try beta.chemspider
2-(3,4-Dimethylphenyl)-2-oxoethyl (1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetate
Cc1ccc(cc1C)C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O
InChI=1S/C20H21NO5/c1-12-7-8-14(9-13(12)2)17(22)11-26-18(23)10-21-19(24)15-5-3-4-6-16(15)20(21)25/h3-4,7-9,15-16H,5-6,10-11H2,1-2H3
VHYGXZWFTGHUDV-UHFFFAOYSA-N
CSID:2157640, http://www.chemspider.com/Chemical-Structure.2157640.html (accessed 22:59, Apr 24, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.66 (Adapted Stein & Brown method) Melting Pt (deg C): 236.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.85E-012 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 43.43 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 115.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.376E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -9.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8687 Biowin2 (Non-Linear Model) : 0.9395 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3818 (weeks-months) Biowin4 (Primary Survey Model) : 3.4047 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3994 Biowin6 (MITI Non-Linear Model): 0.0871 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6700 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): 1.76E-007 Pa (1.32E-009 mm Hg) Log Koa (Koawin est ): 12.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17 Octanol/air (Koa) model: 0.497 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.8873 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.339 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 799.5 Log Koc: 2.903 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.491E+000 L/mol-sec Kb Half-Life at pH 8: 20.286 hours Kb Half-Life at pH 7: 8.452 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.373 (BCF = 2.36) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 3.65E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.024E+008 hours (1.26E+007 days) Half-Life from Model Lake : 3.299E+009 hours (1.375E+008 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 0.0184 0.908 1000 Water 19.1 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.151 8.1e+003 0 Persistence Time: 1.27e+003 hr
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