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Ethyl 4-amino-2-[(4,6-dimethyl-2-quinazolinyl)amino]-6-phenyl-5-pyrimidinecarboxylate
CCOC(=O)c1c(nc(nc1N)Nc2nc(c3cc(ccc3n2)C)C)c4ccccc4
InChI=1S/C23H22N6O2/c1-4-31-21(30)18-19(15-8-6-5-7-9-15)27-23(28-20(18)24)29-22-25-14(3)16-12-13(2)10-11-17(16)26-22/h5-12H,4H2,1-3H3,(H3,24,25,26,27,28,29)
FQVUWSASFFVXIR-UHFFFAOYSA-N
CSID:1081038, http://www.chemspider.com/Chemical-Structure.1081038.html (accessed 23:01, May 16, 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) = 5.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.98 (Adapted Stein & Brown method) Melting Pt (deg C): 263.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.74E-014 (Modified Grain method) Subcooled liquid VP: 4.05E-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): 0.034 log Kow used: 5.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.562E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (KowWin est) Log Kaw used: -14.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4943 Biowin2 (Non-Linear Model) : 0.5847 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0259 (months ) Biowin4 (Primary Survey Model) : 3.1298 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2941 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8901 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): 5.4E-009 Pa (4.05E-011 mm Hg) Log Koa (Koawin est ): 20.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 556 Octanol/air (Koa) model: 9.95E+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 = 272.9585 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.213 Min 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 : 3.632E+004 Log Koc: 4.560 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.686 (BCF = 4855) log Kow used: 5.70 (estimated) Volatilization from Water: Henry LC: 3.02E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.947E+013 hours (1.645E+012 days) Half-Life from Model Lake : 4.306E+014 hours (1.794E+013 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.58 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 3.52e-006 0.941 1000 Water 3.28 1.44e+003 1000 Soil 56.2 2.88e+003 1000 Sediment 40.5 1.3e+004 0 Persistence Time: 4.68e+003 hr
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