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3,3-Dimethyl-2-oxobutyl 2-(2-ethylphenyl)-1,3-dioxo-5-isoindolinecarboxylate
CCc1ccccc1N2C(=O)c3ccc(cc3C2=O)C(=O)OCC(=O)C(C)(C)C
InChI=1S/C23H23NO5/c1-5-14-8-6-7-9-18(14)24-20(26)16-11-10-15(12-17(16)21(24)27)22(28)29-13-19(25)23(2,3)4/h6-12H,5,13H2,1-4H3
CICQIHVKGBFEHQ-UHFFFAOYSA-N
CSID:1022567, http://www.chemspider.com/Chemical-Structure.1022567.html (accessed 22:12, Jun 15, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.07 (Adapted Stein & Brown method) Melting Pt (deg C): 252.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.62E-013 (Modified Grain method) Subcooled liquid VP: 1.7E-010 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): 4.652 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19938 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.54E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.254E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -9.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6120 Biowin2 (Non-Linear Model) : 0.4756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1605 (months ) Biowin4 (Primary Survey Model) : 3.2649 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1236 Biowin6 (MITI Non-Linear Model): 0.0193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8003 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): 2.27E-008 Pa (1.7E-010 mm Hg) Log Koa (Koawin est ): 12.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 132 Octanol/air (Koa) model: 2.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.1827 E-12 cm3/molecule-sec Half-Life = 0.558 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.691 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 : 139.8 Log Koc: 2.146 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.933E+001 L/mol-sec Kb Half-Life at pH 8: 9.958 hours Kb Half-Life at pH 7: 4.149 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.878 (BCF = 75.48) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 5.54E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.096E+008 hours (8.734E+006 days) Half-Life from Model Lake : 2.287E+009 hours (9.528E+007 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.104 13.4 1000 Water 11.1 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.658 1.3e+004 0 Persistence Time: 2.26e+003 hr
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