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Methyl (3-{6-[(methoxycarbonyl)amino]-4-oxo-3-phenyl-3,4-dihydro-2-quinazolinyl}phenyl)carbamate
COC(=O)Nc1cccc(c1)c2nc3ccc(cc3c(=O)n2c4ccccc4)NC(=O)OC
InChI=1S/C24H20N4O5/c1-32-23(30)25-16-8-6-7-15(13-16)21-27-20-12-11-17(26-24(31)33-2)14-19(20)22(29)28(21)18-9-4-3-5-10-18/h3-14H,1-2H3,(H,25,30)(H,26,31)
GSXVBKYHFVKBNE-UHFFFAOYSA-N
CSID:65676, http://www.chemspider.com/Chemical-Structure.65676.html (accessed 10:39, Apr 25, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.88 (Adapted Stein & Brown method) Melting Pt (deg C): 259.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-013 (Modified Grain method) Subcooled liquid VP: 7E-011 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): 0.2246 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00026166 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.947E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -15.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0333 Biowin2 (Non-Linear Model) : 0.9611 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0914 (months ) Biowin4 (Primary Survey Model) : 3.8041 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4710 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8179 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): 9.33E-009 Pa (7E-011 mm Hg) Log Koa (Koawin est ): 20.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 321 Octanol/air (Koa) model: 5.04E+007 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 = 127.4274 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.007 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 : 9.484E+004 Log Koc: 4.977 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.050E-004 L/mol-sec Kb Half-Life at pH 8: 72.012 years Kb Half-Life at pH 7: 720.124 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.777 (BCF = 599) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 3.95E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.125E+014 hours (1.302E+013 days) Half-Life from Model Lake : 3.409E+015 hours (1.42E+014 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 3.92e-007 2.01 1000 Water 7.63 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 7.89 1.3e+004 0 Persistence Time: 3.1e+003 hr
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