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2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-3-(2-methyl-2-propen-1-yl)-4(3H)-quinazolinone
CC(=C)Cn1c(=O)c2ccccc2nc1SCC(=O)c3ccc(cc3)Cl
InChI=1S/C20H17ClN2O2S/c1-13(2)11-23-19(25)16-5-3-4-6-17(16)22-20(23)26-12-18(24)14-7-9-15(21)10-8-14/h3-10H,1,11-12H2,2H3
LOEOGKDKDSALIH-UHFFFAOYSA-N
CSID:856648, http://www.chemspider.com/Chemical-Structure.856648.html (accessed 15:53, May 21, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.56 (Adapted Stein & Brown method) Melting Pt (deg C): 227.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-011 (Modified Grain method) Subcooled liquid VP: 4.33E-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): 0.3253 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.732 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.530E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -13.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5989 Biowin2 (Non-Linear Model) : 0.0968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0653 (months ) Biowin4 (Primary Survey Model) : 3.3103 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0050 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4640 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): 5.77E-007 Pa (4.33E-009 mm Hg) Log Koa (Koawin est ): 17.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.2 Octanol/air (Koa) model: 1.99E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.8986 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.606 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.535E+004 Log Koc: 4.548 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 = 2.127 (BCF = 134) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 1.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.601E+011 hours (2.751E+010 days) Half-Life from Model Lake : 7.201E+012 hours (3.001E+011 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 2.25e-006 2.82 1000 Water 6.99 1.44e+003 1000 Soil 80.5 2.88e+003 1000 Sediment 12.5 1.3e+004 0 Persistence Time: 3.26e+003 hr
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