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6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxydibenzo[b,d]furan-3-yl)hexanamide
COc1cc2c3ccccc3oc2cc1NC(=O)CCCCCN4C(=O)c5ccccc5C4=O
InChI=1S/C27H24N2O5/c1-33-24-15-20-17-9-6-7-12-22(17)34-23(20)16-21(24)28-25(30)13-3-2-8-14-29-26(31)18-10-4-5-11-19(18)27(29)32/h4-7,9-12,15-16H,2-3,8,13-14H2,1H3,(H,28,30)
GRFLVVULRGFJEG-UHFFFAOYSA-N
CSID:2068429, http://www.chemspider.com/Chemical-Structure.2068429.html (accessed 02:09, Jul 4, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 750.09 (Adapted Stein & Brown method) Melting Pt (deg C): 329.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-018 (Modified Grain method) Subcooled liquid VP: 7.47E-015 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): 0.003045 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00035294 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.287E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -15.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0042 Biowin2 (Non-Linear Model) : 0.9762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0199 (months ) Biowin4 (Primary Survey Model) : 3.5488 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2008 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2797 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): 9.96E-013 Pa (7.47E-015 mm Hg) Log Koa (Koawin est ): 21.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.01E+006 Octanol/air (Koa) model: 4.67E+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 = 52.5147 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.444 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 : 4.727E+004 Log Koc: 4.675 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 = 3.392 (BCF = 2467) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 2.63E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.756E+014 hours (1.982E+013 days) Half-Life from Model Lake : 5.189E+015 hours (2.162E+014 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.00285 4.89 1000 Water 4.92 1.44e+003 1000 Soil 66.1 2.88e+003 1000 Sediment 29 1.3e+004 0 Persistence Time: 3.88e+003 hr
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