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N-(3-Chloro-2-methylphenyl)-2-(4-oxo-3(4H)-quinazolinyl)acetamide
Cc1c(cccc1Cl)NC(=O)Cn2cnc3ccccc3c2=O
InChI=1S/C17H14ClN3O2/c1-11-13(18)6-4-8-14(11)20-16(22)9-21-10-19-15-7-3-2-5-12(15)17(21)23/h2-8,10H,9H2,1H3,(H,20,22)
OYJNGGITXZHOTB-UHFFFAOYSA-N
CSID:745529, http://www.chemspider.com/Chemical-Structure.745529.html (accessed 23:44, May 9, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.09 (Adapted Stein & Brown method) Melting Pt (deg C): 232.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-011 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 285.5 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.139 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-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.070E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -10.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8841 Biowin2 (Non-Linear Model) : 0.9088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0850 (months ) Biowin4 (Primary Survey Model) : 3.5518 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1573 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6763 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): 3.11E-007 Pa (2.33E-009 mm Hg) Log Koa (Koawin est ): 11.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66 Octanol/air (Koa) model: 0.181 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.935 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.7883 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.397 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2930 Log Koc: 3.467 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 = 0.625 (BCF = 4.219) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 1.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.092E+008 hours (2.538E+007 days) Half-Life from Model Lake : 6.646E+009 hours (2.769E+008 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.00814 6.79 1000 Water 29.8 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.62e+003 hr
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