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2-Benzyl-4-methyl-1H-pyrrolo[3,4-c]quinoline-1,3(2H)-dione
Cc1c2c(c3ccccc3n1)C(=O)N(C2=O)Cc4ccccc4
InChI=1S/C19H14N2O2/c1-12-16-17(14-9-5-6-10-15(14)20-12)19(23)21(18(16)22)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3
PVYJSGKVLKXOLT-UHFFFAOYSA-N
CSID:3306082, http://www.chemspider.com/Chemical-Structure.3306082.html (accessed 02:09, Apr 27, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.94 (Adapted Stein & Brown method) Melting Pt (deg C): 233.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-011 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 5.41 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.824E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -10.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7864 Biowin2 (Non-Linear Model) : 0.7487 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4782 (weeks-months) Biowin4 (Primary Survey Model) : 3.3479 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1276 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1837 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): 2.77E-007 Pa (2.08E-009 mm Hg) Log Koa (Koawin est ): 14.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.8 Octanol/air (Koa) model: 191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7840 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.038 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 : 1.086E+004 Log Koc: 4.036 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 = 2.314 (BCF = 205.8) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 2.56E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.977E+009 hours (1.657E+008 days) Half-Life from Model Lake : 4.338E+010 hours (1.808E+009 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.00121 8.08 1000 Water 11.1 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.12 8.1e+003 0 Persistence Time: 1.87e+003 hr
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