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N-(4-{[2-(4-Hydroxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]oxy}phenyl)-3-methylbutanamide
CC(C)CC(=O)Nc1ccc(cc1)Oc2ccc3c(c2)C(=O)N(C3=O)c4ccc(cc4)O
InChI=1S/C25H22N2O5/c1-15(2)13-23(29)26-16-3-9-19(10-4-16)32-20-11-12-21-22(14-20)25(31)27(24(21)30)17-5-7-18(28)8-6-17/h3-12,14-15,28H,13H2,1-2H3,(H,26,29)
YPPGHEIHPSWNNE-UHFFFAOYSA-N
CSID:1123242, http://www.chemspider.com/Chemical-Structure.1123242.html (accessed 18:12, May 8, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.70 (Adapted Stein & Brown method) Melting Pt (deg C): 316.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.93E-019 (Modified Grain method) Subcooled liquid VP: 1.71E-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): 0.636 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.039699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.953E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -16.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0005 Biowin2 (Non-Linear Model) : 0.9396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1920 (months ) Biowin4 (Primary Survey Model) : 3.5489 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0924 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8218 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): 2.28E-013 Pa (1.71E-015 mm Hg) Log Koa (Koawin est ): 20.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+007 Octanol/air (Koa) model: 2.3E+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 = 40.6434 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.158 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.361E+004 Log Koc: 4.134 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 = 2.449 (BCF = 281.3) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 3.21E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.784E+015 hours (1.577E+014 days) Half-Life from Model Lake : 4.128E+016 hours (1.72E+015 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.00192 6.32 1000 Water 8.43 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.15 1.3e+004 0 Persistence Time: 2.92e+003 hr
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