Try beta.chemspider
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl N-(3,4,5-trimethoxybenzoyl)glycinate
COc1cc(cc(c1OC)OC)C(=O)NCC(=O)OCCN2C(=O)c3ccccc3C2=O
InChI=1S/C22H22N2O8/c1-29-16-10-13(11-17(30-2)19(16)31-3)20(26)23-12-18(25)32-9-8-24-21(27)14-6-4-5-7-15(14)22(24)28/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,26)
XHYQWOKRKCUOAS-UHFFFAOYSA-N
CSID:1888297, http://www.chemspider.com/Chemical-Structure.1888297.html (accessed 06:18, Jun 6, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.79 (Adapted Stein & Brown method) Melting Pt (deg C): 304.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-016 (Modified Grain method) Subcooled liquid VP: 2.16E-013 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): 101.3 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.9349 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.425E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -18.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3170 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1331 (months ) Biowin4 (Primary Survey Model) : 3.8752 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6508 Biowin6 (MITI Non-Linear Model): 0.2934 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2408 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): 2.88E-011 Pa (2.16E-013 mm Hg) Log Koa (Koawin est ): 19.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+005 Octanol/air (Koa) model: 8.18E+006 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 = 117.9423 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.088 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 : 3722 Log Koc: 3.571 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.775E-001 L/mol-sec Kb Half-Life at pH 8: 28.906 days Kb Half-Life at pH 7: 289.056 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.396 (BCF = 2.488) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 1.93E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.381E+016 hours (2.659E+015 days) Half-Life from Model Lake : 6.961E+017 hours (2.9E+016 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 1.74e-006 2.18 1000 Water 36.3 1.44e+003 1000 Soil 63.6 2.88e+003 1000 Sediment 0.0894 1.3e+004 0 Persistence Time: 1.45e+003 hr
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