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N-(3-Acetylphenyl)-1,3-dioxo-2-(3-pyridinylmethyl)-5-isoindolinecarboxamide
CC(=O)c1cccc(c1)NC(=O)c2ccc3c(c2)C(=O)N(C3=O)Cc4cccnc4
InChI=1S/C23H17N3O4/c1-14(27)16-5-2-6-18(10-16)25-21(28)17-7-8-19-20(11-17)23(30)26(22(19)29)13-15-4-3-9-24-12-15/h2-12H,13H2,1H3,(H,25,28)
SCEONKILJCDGTG-UHFFFAOYSA-N
CSID:1661016, http://www.chemspider.com/Chemical-Structure.1661016.html (accessed 11:09, Jun 10, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.31 (Adapted Stein & Brown method) Melting Pt (deg C): 305.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-016 (Modified Grain method) Subcooled liquid VP: 1.74E-013 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): 532.9 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.79E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.243E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -19.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6198 Biowin2 (Non-Linear Model) : 0.1128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0257 (months ) Biowin4 (Primary Survey Model) : 3.4360 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2301 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6193 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): 2.32E-011 Pa (1.74E-013 mm Hg) Log Koa (Koawin est ): 21.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+005 Octanol/air (Koa) model: 1.61E+009 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 = 25.7674 E-12 cm3/molecule-sec Half-Life = 0.415 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.981 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 : 5625 Log Koc: 3.750 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 = 0.320 (BCF = 2.09) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 9.79E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.195E+018 hours (4.98E+016 days) Half-Life from Model Lake : 1.304E+019 hours (5.433E+017 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 6.95e-008 9.96 1000 Water 15.7 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.116 1.3e+004 0 Persistence Time: 2.3e+003 hr
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