2-Chloro-3-(2,3-dimethylphenyl)-4(3H)-quinazolinone
O=C1c3c(\N=C(\Cl)N1c2cccc(c2C)C)cccc3
InChI=1S/C16H13ClN2O/c1-10-6-5-9-14(11(10)2)19-15(20)12-7-3-4-8-13(12)18-16(19)17/h3-9H,1-2H3
WIMPSHGEEXBFPA-UHFFFAOYSA-N
CSID:5474452, http://www.chemspider.com/Chemical-Structure.5474452.html (accessed 10:17, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.95 (Adapted Stein & Brown method) Melting Pt (deg C): 180.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-008 (Modified Grain method) Subcooled liquid VP: 1.37E-006 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): 1.641 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0807 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.07E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.489E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -7.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8201 Biowin2 (Non-Linear Model) : 0.7227 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1928 (months ) Biowin4 (Primary Survey Model) : 3.4047 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1332 Biowin6 (MITI Non-Linear Model): 0.0181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1580 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): 0.000183 Pa (1.37E-006 mm Hg) Log Koa (Koawin est ): 12.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0164 Octanol/air (Koa) model: 0.325 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.372 Mackay model : 0.568 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.1265 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.121 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4194 Log Koc: 3.623 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 = 2.873 (BCF = 745.7) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 8.07E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.224E+006 hours (5.101E+004 days) Half-Life from Model Lake : 1.336E+007 hours (5.565E+005 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.0059 6.24 1000 Water 7.49 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 3.09e+003 hr
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