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2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-mesityl-3-methylbutanamide
Cc1cc(c(c(c1)C)NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)C
InChI=1S/C22H24N2O3/c1-12(2)19(20(25)23-18-14(4)10-13(3)11-15(18)5)24-21(26)16-8-6-7-9-17(16)22(24)27/h6-12,19H,1-5H3,(H,23,25)
QJEPNFGXLKMPFN-UHFFFAOYSA-N
CSID:2069398, http://www.chemspider.com/Chemical-Structure.2069398.html (accessed 15:45, Apr 30, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.47 (Adapted Stein & Brown method) Melting Pt (deg C): 268.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E-014 (Modified Grain method) Subcooled liquid VP: 2.28E-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): 4.098 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19947 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.664E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -11.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9482 Biowin2 (Non-Linear Model) : 0.9052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1150 (months ) Biowin4 (Primary Survey Model) : 3.3218 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1723 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9105 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): 3.04E-009 Pa (2.28E-011 mm Hg) Log Koa (Koawin est ): 14.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 987 Octanol/air (Koa) model: 212 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 = 49.5430 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.591 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 : 1877 Log Koc: 3.273 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 = 2.088 (BCF = 122.4) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 1.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.472E+009 hours (3.947E+008 days) Half-Life from Model Lake : 1.033E+011 hours (4.306E+009 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.0295 5.18 1000 Water 10.1 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 1.17 1.3e+004 0 Persistence Time: 2.46e+003 hr
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