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2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(6-methyl-2-pyridinyl)acetamide
Cc1cccc(n1)NC(=O)CN2C(=O)c3ccccc3C2=O
InChI=1S/C16H13N3O3/c1-10-5-4-8-13(17-10)18-14(20)9-19-15(21)11-6-2-3-7-12(11)16(19)22/h2-8H,9H2,1H3,(H,17,18,20)
MKCJTZBDAVWFDD-UHFFFAOYSA-N
CSID:686106, http://www.chemspider.com/Chemical-Structure.686106.html (accessed 05:39, Jun 1, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.89 (Adapted Stein & Brown method) Melting Pt (deg C): 250.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.21E-013 (Modified Grain method) Subcooled liquid VP: 2.32E-010 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): 465.9 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4821.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.847E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -14.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7172 Biowin2 (Non-Linear Model) : 0.6096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2034 (months ) Biowin4 (Primary Survey Model) : 3.5399 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0752 Biowin6 (MITI Non-Linear Model): 0.0181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1045 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): 3.09E-008 Pa (2.32E-010 mm Hg) Log Koa (Koawin est ): 16.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 97 Octanol/air (Koa) model: 5.55E+003 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 = 24.9082 E-12 cm3/molecule-sec Half-Life = 0.429 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.153 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 : 133.4 Log Koc: 2.125 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 = 0.606 (BCF = 4.034) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 5.42E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.856E+013 hours (7.735E+011 days) Half-Life from Model Lake : 2.025E+014 hours (8.438E+012 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 2.93e-006 10.3 1000 Water 30 1.44e+003 1000 Soil 69.9 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.63e+003 hr
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