3-(3-Ethoxypropyl)-2-[(3-fluoro-4-methoxybenzyl)sulfanyl]-4(3H)-quinazolinone
CCOCCCn1c(=O)c2ccccc2nc1SCc3ccc(c(c3)F)OC
InChI=1S/C21H23FN2O3S/c1-3-27-12-6-11-24-20(25)16-7-4-5-8-18(16)23-21(24)28-14-15-9-10-19(26-2)17(22)13-15/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3
ZBJAONMFFDYXBI-UHFFFAOYSA-N
CSID:1954486, http://www.chemspider.com/Chemical-Structure.1954486.html (accessed 09:10, Mar 28, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.27 (Adapted Stein & Brown method) Melting Pt (deg C): 225.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-011 (Modified Grain method) Subcooled liquid VP: 5.57E-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): 0.3621 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.806E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -13.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2594 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7818 (months ) Biowin4 (Primary Survey Model) : 3.5533 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0558 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5416 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): 7.43E-007 Pa (5.57E-009 mm Hg) Log Koa (Koawin est ): 17.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.04 Octanol/air (Koa) model: 1.74E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.6890 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.264 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.291E+004 Log Koc: 4.517 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 = 2.827 (BCF = 671.5) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 1.31E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.966E+011 hours (3.736E+010 days) Half-Life from Model Lake : 9.782E+012 hours (4.076E+011 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 1.35e-006 4.53 1000 Water 7.49 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 8.9 1.3e+004 0 Persistence Time: 3.14e+003 hr
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