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4-Butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]benzamide
O=C2c1c(cccc1)NC(N2NC(=O)c3ccc(OCCCC)cc3)c4ccc(OC)cc4
InChI=1S/C26H27N3O4/c1-3-4-17-33-21-15-11-19(12-16-21)25(30)28-29-24(18-9-13-20(32-2)14-10-18)27-23-8-6-5-7-22(23)26(29)31/h5-16,24,27H,3-4,17H2,1-2H3,(H,28,30)
XORVAHQXRDLSFT-UHFFFAOYSA-N
CSID:9925879, http://www.chemspider.com/Chemical-Structure.9925879.html (accessed 04:54, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.86 (Adapted Stein & Brown method) Melting Pt (deg C): 293.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.16E-016 (Modified Grain method) Subcooled liquid VP: 8.86E-013 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): 0.5839 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0653 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.196E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -13.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6739 Biowin2 (Non-Linear Model) : 0.7532 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2618 (weeks-months) Biowin4 (Primary Survey Model) : 3.5199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5156 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5967 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): 1.18E-010 Pa (8.86E-013 mm Hg) Log Koa (Koawin est ): 17.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E+004 Octanol/air (Koa) model: 5.66E+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 = 192.0134 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 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 : 2.971E+004 Log Koc: 4.473 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 = 2.397 (BCF = 249.6) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 1.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.113E+012 hours (4.639E+010 days) Half-Life from Model Lake : 1.215E+013 hours (5.061E+011 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.0131 1.34 1000 Water 12.3 900 1000 Soil 84.6 1.8e+003 1000 Sediment 3.04 8.1e+003 0 Persistence Time: 1.62e+003 hr
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