Try beta.chemspider
ethyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]amino]quinazoline-2-carboxylate
CCOC(=O)c1nc2ccccc2c(n1)Nc3ccc(cc3)S(=O)(=O)Nc4nc(cc(n4)C)C
InChI=1S/C23H22N6O4S/c1-4-33-22(30)21-27-19-8-6-5-7-18(19)20(28-21)26-16-9-11-17(12-10-16)34(31,32)29-23-24-14(2)13-15(3)25-23/h5-13H,4H2,1-3H3,(H,24,25,29)(H,26,27,28)
MYZFSIPEQVHTNU-UHFFFAOYSA-N
CSID:1007670, http://www.chemspider.com/Chemical-Structure.1007670.html (accessed 23:26, Jul 6, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.22 (Adapted Stein & Brown method) Melting Pt (deg C): 286.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-015 (Modified Grain method) Subcooled liquid VP: 2.3E-012 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): 0.5303 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11027 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.503E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -14.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5695 Biowin2 (Non-Linear Model) : 0.3871 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9972 (months ) Biowin4 (Primary Survey Model) : 3.1409 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3187 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9259 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): 3.07E-010 Pa (2.3E-012 mm Hg) Log Koa (Koawin est ): 18.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E+003 Octanol/air (Koa) model: 8.43E+005 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 = 73.5586 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.745 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 : 2.218E+004 Log Koc: 4.346 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 = 2.246 (BCF = 176.3) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 4.81E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.663E+013 hours (1.109E+012 days) Half-Life from Model Lake : 2.905E+014 hours (1.21E+013 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 0.000181 3.49 1000 Water 8.72 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.72 1.3e+004 0 Persistence Time: 2.89e+003 hr
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