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N-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3,4,5-trimethoxybenzamide
COc1cc(cc(c1OC)OC)C(=O)NN2C(=O)c3ccccc3C2=O
InChI=1S/C18H16N2O6/c1-24-13-8-10(9-14(25-2)15(13)26-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(20)23/h4-9H,1-3H3,(H,19,21)
BVBNCLKYCOMIBI-UHFFFAOYSA-N
CSID:871441, http://www.chemspider.com/Chemical-Structure.871441.html (accessed 11:27, Apr 26, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.20 (Adapted Stein & Brown method) Melting Pt (deg C): 270.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-014 (Modified Grain method) Subcooled liquid VP: 1.82E-011 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): 229.5 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78.058 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.498E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -15.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9736 Biowin2 (Non-Linear Model) : 0.9909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2374 (months ) Biowin4 (Primary Survey Model) : 3.5650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0847 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5588 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): 2.43E-009 Pa (1.82E-011 mm Hg) Log Koa (Koawin est ): 17.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+003 Octanol/air (Koa) model: 4.52E+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 = 110.2069 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.165 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 : 3885 Log Koc: 3.589 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 = 0.556 (BCF = 3.596) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 5.67E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.949E+014 hours (8.122E+012 days) Half-Life from Model Lake : 2.126E+015 hours (8.86E+013 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 4.52e-006 2.33 1000 Water 31.7 1.44e+003 1000 Soil 68.2 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.58e+003 hr
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