2-Amino-7-(2,4-dimethoxyphenyl)-7,8-dihydro-5(6H)-quinazolinone
COc1ccc(c(c1)OC)C2Cc3c(cnc(n3)N)C(=O)C2
InChI=1S/C16H17N3O3/c1-21-10-3-4-11(15(7-10)22-2)9-5-13-12(14(20)6-9)8-18-16(17)19-13/h3-4,7-9H,5-6H2,1-2H3,(H2,17,18,19)
BDIRAJHDCVWGIX-UHFFFAOYSA-N
CSID:578518, http://www.chemspider.com/Chemical-Structure.578518.html (accessed 02:11, Mar 29, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.58 (Adapted Stein & Brown method) Melting Pt (deg C): 190.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.29E-009 (Modified Grain method) Subcooled liquid VP: 4E-007 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): 139.2 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 276.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.063E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -10.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.582 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7513 Biowin2 (Non-Linear Model) : 0.8858 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1143 (months ) Biowin4 (Primary Survey Model) : 3.3025 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1601 Biowin6 (MITI Non-Linear Model): 0.0488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3416 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): 5.33E-005 Pa (4E-007 mm Hg) Log Koa (Koawin est ): 12.582 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0562 Octanol/air (Koa) model: 0.938 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.67 Mackay model : 0.818 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.9758 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.603 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.744 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 98.43 Log Koc: 1.993 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 = 0.218 (BCF = 1.65) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 1.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.303E+008 hours (3.46E+007 days) Half-Life from Model Lake : 9.058E+009 hours (3.774E+008 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 2.93e-005 1.21 1000 Water 17.8 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 2.17e+003 hr
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