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6-(3-Benzoylphenyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
c1ccc(cc1)C(=O)c2cccc(c2)N3C(=O)c4cccnc4C3=O
InChI=1S/C20H12N2O3/c23-18(13-6-2-1-3-7-13)14-8-4-9-15(12-14)22-19(24)16-10-5-11-21-17(16)20(22)25/h1-12H
GMYXRKJKKYGUTD-UHFFFAOYSA-N
CSID:623643, http://www.chemspider.com/Chemical-Structure.623643.html (accessed 15:40, Jun 16, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.26 (Adapted Stein & Brown method) Melting Pt (deg C): 244.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-012 (Modified Grain method) Subcooled liquid VP: 4.93E-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): 172.7 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.524 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.153E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -11.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5716 Biowin2 (Non-Linear Model) : 0.1250 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2590 (weeks-months) Biowin4 (Primary Survey Model) : 3.3380 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0818 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1583 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): 6.57E-008 Pa (4.93E-010 mm Hg) Log Koa (Koawin est ): 13.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45.6 Octanol/air (Koa) model: 22.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.1532 E-12 cm3/molecule-sec Half-Life = 1.495 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.943 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 : 464.4 Log Koc: 2.667 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 = -0.021 (BCF = 0.9529) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 2.48E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.278E+010 hours (1.782E+009 days) Half-Life from Model Lake : 4.667E+011 hours (1.944E+010 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.000709 35.9 1000 Water 23.6 900 1000 Soil 76.3 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 1.41e+003 hr
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