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N-[2-(2,4-Dimethoxyphenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]methanesulfonamide
COc1ccc(c(c1)OC)C2Nc3ccccc3C(=O)N2NS(=O)(=O)C
InChI=1S/C17H19N3O5S/c1-24-11-8-9-13(15(10-11)25-2)16-18-14-7-5-4-6-12(14)17(21)20(16)19-26(3,22)23/h4-10,16,18-19H,1-3H3
VVPVJGUPEHBHSV-UHFFFAOYSA-N
CSID:3711853, http://www.chemspider.com/Chemical-Structure.3711853.html (accessed 05:03, Jun 1, 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) = 0.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.55 (Adapted Stein & Brown method) Melting Pt (deg C): 241.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-012 (Modified Grain method) Subcooled liquid VP: 7.34E-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): 989.6 log Kow used: 0.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19870 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.681E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.74 (KowWin est) Log Kaw used: -13.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5979 Biowin2 (Non-Linear Model) : 0.5595 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1139 (months ) Biowin4 (Primary Survey Model) : 3.3491 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5019 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0407 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): 9.79E-008 Pa (7.34E-010 mm Hg) Log Koa (Koawin est ): 14.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.7 Octanol/air (Koa) model: 115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.6922 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.401 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 590.2 Log Koc: 2.771 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 = 0.500 (BCF = 3.162) log Kow used: 0.74 (estimated) Volatilization from Water: Henry LC: 2.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.977E+012 hours (1.657E+011 days) Half-Life from Model Lake : 4.339E+013 hours (1.808E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 6.15e-006 0.88 1000 Water 45.8 1.44e+003 1000 Soil 54.1 2.88e+003 1000 Sediment 0.0939 1.3e+004 0 Persistence Time: 1.24e+003 hr
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