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3-(4-Acetylphenyl)-2-{[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl}-4(3H)-quinazolinone
CC(=O)c1ccc(cc1)n2c(=O)c3ccccc3nc2SCC(=O)c4cc5ccccc5o4
InChI=1S/C26H18N2O4S/c1-16(29)17-10-12-19(13-11-17)28-25(31)20-7-3-4-8-21(20)27-26(28)33-15-22(30)24-14-18-6-2-5-9-23(18)32-24/h2-14H,15H2,1H3
DQGDKFIVHNXXCU-UHFFFAOYSA-N
CSID:1748181, http://www.chemspider.com/Chemical-Structure.1748181.html (accessed 23:10, Jul 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.26 (Adapted Stein & Brown method) Melting Pt (deg C): 283.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-015 (Modified Grain method) Subcooled liquid VP: 3.32E-012 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): 0.1996 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.76855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.74E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.375E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -16.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7550 Biowin2 (Non-Linear Model) : 0.1598 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0956 (months ) Biowin4 (Primary Survey Model) : 3.3530 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1212 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8097 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): 4.43E-010 Pa (3.32E-012 mm Hg) Log Koa (Koawin est ): 21.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.78E+003 Octanol/air (Koa) model: 4.01E+008 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 = 53.7060 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.390 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 : 3.455E+004 Log Koc: 4.538 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 = 1.926 (BCF = 84.42) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 4.74E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.633E+015 hours (1.097E+014 days) Half-Life from Model Lake : 2.873E+016 hours (1.197E+015 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 1.14e-006 4.78 1000 Water 7.68 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 7.58 1.3e+004 0 Persistence Time: 3.09e+003 hr
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