3-[2-(4-Biphenylyl)-2-oxoethyl]-4(3H)-quinazolinone
c1ccc(cc1)c2ccc(cc2)C(=O)Cn3cnc4ccccc4c3=O
InChI=1S/C22H16N2O2/c25-21(14-24-15-23-20-9-5-4-8-19(20)22(24)26)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,15H,14H2
CXECLFNOIIJXTR-UHFFFAOYSA-N
CSID:56989, http://www.chemspider.com/Chemical-Structure.56989.html (accessed 13:11, Apr 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.46 (Adapted Stein & Brown method) Melting Pt (deg C): 229.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-011 (Modified Grain method) Subcooled liquid VP: 3.24E-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): 1.861 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.434 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.934E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -11.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9306 Biowin2 (Non-Linear Model) : 0.9014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3923 (weeks-months) Biowin4 (Primary Survey Model) : 3.5447 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1126 Biowin6 (MITI Non-Linear Model): 0.0237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0807 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): 4.32E-007 Pa (3.24E-009 mm Hg) Log Koa (Koawin est ): 15.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.94 Octanol/air (Koa) model: 568 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.4202 E-12 cm3/molecule-sec Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.841 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.908E+004 Log Koc: 4.691 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 = 1.688 (BCF = 48.75) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 1.64E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.586E+009 hours (2.744E+008 days) Half-Life from Model Lake : 7.185E+010 hours (2.994E+009 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.000485 7.68 1000 Water 10.7 900 1000 Soil 85.4 1.8e+003 1000 Sediment 3.92 8.1e+003 0 Persistence Time: 1.91e+003 hr
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