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6-[4-(5-Methyl-1,3-benzoxazol-2-yl)phenyl]-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
Cc1ccc2c(c1)nc(o2)c3ccc(cc3)N4C(=O)c5cccnc5C4=O
InChI=1S/C21H13N3O3/c1-12-4-9-17-16(11-12)23-19(27-17)13-5-7-14(8-6-13)24-20(25)15-3-2-10-22-18(15)21(24)26/h2-11H,1H3
QLTAWPPNVWJJIP-UHFFFAOYSA-N
CSID:943621, http://www.chemspider.com/Chemical-Structure.943621.html (accessed 17:53, May 3, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.86 (Adapted Stein & Brown method) Melting Pt (deg C): 266.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.32E-014 (Modified Grain method) Subcooled liquid VP: 2.84E-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): 20.94 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0173 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.411E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -13.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4785 Biowin2 (Non-Linear Model) : 0.0432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1249 (months ) Biowin4 (Primary Survey Model) : 3.2478 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2549 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1511 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): 3.79E-009 Pa (2.84E-011 mm Hg) Log Koa (Koawin est ): 16.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 792 Octanol/air (Koa) model: 5.85E+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 = 27.0848 E-12 cm3/molecule-sec Half-Life = 0.395 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.739 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 : 2.627E+004 Log Koc: 4.419 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 = 1.499 (BCF = 31.53) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 7.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.483E+012 hours (6.181E+010 days) Half-Life from Model Lake : 1.618E+013 hours (6.743E+011 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 0.000225 9.48 1000 Water 11.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.208 1.3e+004 0 Persistence Time: 2.61e+003 hr
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