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4-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-[4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)phenyl]benzamide
c1cc(ccc1C(=O)Nc2ccc(cc2)N3C(=O)C4CC=CCC4C3=O)N5C(=O)C6CC=CCC6C5=O
InChI=1S/C29H25N3O5/c33-25(17-9-13-19(14-10-17)31-26(34)21-5-1-2-6-22(21)27(31)35)30-18-11-15-20(16-12-18)32-28(36)23-7-3-4-8-24(23)29(32)37/h1-4,9-16,21-24H,5-8H2,(H,30,33)
JLQPTLUYJJYSHO-UHFFFAOYSA-N
CSID:2167255, http://www.chemspider.com/Chemical-Structure.2167255.html (accessed 00:25, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 871.90 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.65E-022 (Modified Grain method) Subcooled liquid VP: 3.41E-018 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): 56.33 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00015507 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.56E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.697E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -19.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7218 Biowin2 (Non-Linear Model) : 0.2081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0499 (months ) Biowin4 (Primary Survey Model) : 3.3382 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4163 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1116 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): 4.55E-016 Pa (3.41E-018 mm Hg) Log Koa (Koawin est ): 20.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.6E+009 Octanol/air (Koa) model: 1.96E+008 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 = 163.0524 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.787 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec Half-Life = 0.029 Days (at 7E11 mol/cm3) Half-Life = 41.256 Min 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 : 3.635E+006 Log Koc: 6.561 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 = 0.321 (BCF = 2.096) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 6.56E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.987E+018 hours (8.278E+016 days) Half-Life from Model Lake : 2.167E+019 hours (9.031E+017 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.00441 0.479 1000 Water 39.2 1.44e+003 1000 Soil 60.7 2.88e+003 1000 Sediment 0.0927 1.3e+004 0 Persistence Time: 1.26e+003 hr
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