2-[(3-Isobutyl-4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1H-isoindole-1,3(2H)-dione
CC(C)Cn1c(nc2ccccc2c1=O)CN3C(=O)c4ccccc4C3=O
InChI=1S/C21H19N3O3/c1-13(2)11-23-18(22-17-10-6-5-9-16(17)21(23)27)12-24-19(25)14-7-3-4-8-15(14)20(24)26/h3-10,13H,11-12H2,1-2H3
ZORANTXOHGLUOY-UHFFFAOYSA-N
CSID:895382, http://www.chemspider.com/Chemical-Structure.895382.html (accessed 22:25, Apr 19, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.13 (Adapted Stein & Brown method) Melting Pt (deg C): 266.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.19E-014 (Modified Grain method) Subcooled liquid VP: 2.79E-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): 1.802 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0436 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.633E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -13.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.568 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7856 Biowin2 (Non-Linear Model) : 0.6383 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3463 (weeks-months) Biowin4 (Primary Survey Model) : 3.5317 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1217 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7682 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): 3.72E-009 Pa (2.79E-011 mm Hg) Log Koa (Koawin est ): 17.568 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 806 Octanol/air (Koa) model: 9.08E+004 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 = 44.0092 E-12 cm3/molecule-sec Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.916 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 : 5.581E+004 Log Koc: 4.747 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 = 2.426 (BCF = 266.8) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 7.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.466E+012 hours (6.11E+010 days) Half-Life from Model Lake : 1.6E+013 hours (6.666E+011 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.000321 5.83 1000 Water 10.9 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.95 8.1e+003 0 Persistence Time: 1.9e+003 hr
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