1-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxamide
c1ccc2c(c1)C(=O)N(C2=O)C3(CCCCC3)C(=O)N
InChI=1S/C15H16N2O3/c16-14(20)15(8-4-1-5-9-15)17-12(18)10-6-2-3-7-11(10)13(17)19/h2-3,6-7H,1,4-5,8-9H2,(H2,16,20)
RNNCWUKKTVCQDW-UHFFFAOYSA-N
CSID:1161579, http://www.chemspider.com/Chemical-Structure.1161579.html (accessed 16:24, Apr 19, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.37 (Adapted Stein & Brown method) Melting Pt (deg C): 231.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-011 (Modified Grain method) Subcooled liquid VP: 2.57E-009 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): 571.8 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.713E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -11.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6441 Biowin2 (Non-Linear Model) : 0.5275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3311 (weeks-months) Biowin4 (Primary Survey Model) : 3.5069 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2278 Biowin6 (MITI Non-Linear Model): 0.0841 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0478 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): 3.43E-007 Pa (2.57E-009 mm Hg) Log Koa (Koawin est ): 13.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.75 Octanol/air (Koa) model: 2.72 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.9491 E-12 cm3/molecule-sec Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.147 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.14 Log Koc: 1.683 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 = 0.645 (BCF = 4.413) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 1.24E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.792E+009 hours (3.246E+008 days) Half-Life from Model Lake : 8.5E+010 hours (3.542E+009 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.000688 8.29 1000 Water 27.9 900 1000 Soil 72 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.3e+003 hr
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