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2-(3,4-Dimethylphenyl)-5-[(4-methyl-1-piperidinyl)carbonyl]-1H-isoindole-1,3(2H)-dione
Cc1ccc(cc1C)N2C(=O)c3ccc(cc3C2=O)C(=O)N4CCC(CC4)C
InChI=1S/C23H24N2O3/c1-14-8-10-24(11-9-14)21(26)17-5-7-19-20(13-17)23(28)25(22(19)27)18-6-4-15(2)16(3)12-18/h4-7,12-14H,8-11H2,1-3H3
CSHKCLSXSXXMBL-UHFFFAOYSA-N
CSID:894630, http://www.chemspider.com/Chemical-Structure.894630.html (accessed 07:59, May 13, 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): 608.65 (Adapted Stein & Brown method) Melting Pt (deg C): 263.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-013 (Modified Grain method) Subcooled liquid VP: 4.38E-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): 3.494 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040708 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.517E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -11.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8878 Biowin2 (Non-Linear Model) : 0.8188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1633 (months ) Biowin4 (Primary Survey Model) : 3.3730 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0572 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5681 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): 5.84E-009 Pa (4.38E-011 mm Hg) Log Koa (Koawin est ): 14.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 514 Octanol/air (Koa) model: 144 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 = 71.0393 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.807 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 : 2.011E+004 Log Koc: 4.303 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 = 2.084 (BCF = 121.4) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 1.74E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.529E+009 hours (2.72E+008 days) Half-Life from Model Lake : 7.122E+010 hours (2.968E+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 0.0223 3.61 1000 Water 10.1 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 1.18 1.3e+004 0 Persistence Time: 2.44e+003 hr
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