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Ethyl 2-(methylsulfanyl)-4-{[4-(2-pyridinylsulfamoyl)phenyl]amino}-5-pyrimidinecarboxylate
CCOC(=O)c1cnc(nc1Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)SC
InChI=1S/C19H19N5O4S2/c1-3-28-18(25)15-12-21-19(29-2)23-17(15)22-13-7-9-14(10-8-13)30(26,27)24-16-6-4-5-11-20-16/h4-12H,3H2,1-2H3,(H,20,24)(H,21,22,23)
MPBFOTOQLRGOMQ-UHFFFAOYSA-N
CSID:20313023, http://www.chemspider.com/Chemical-Structure.20313023.html (accessed 16:08, Apr 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.54 (Adapted Stein & Brown method) Melting Pt (deg C): 260.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-013 (Modified Grain method) Subcooled liquid VP: 6.33E-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): 2.608 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3777 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.776E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -16.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3213 Biowin2 (Non-Linear Model) : 0.0582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0057 (months ) Biowin4 (Primary Survey Model) : 3.3068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3365 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3792 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): 8.44E-009 Pa (6.33E-011 mm Hg) Log Koa (Koawin est ): 20.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 355 Octanol/air (Koa) model: 3.5E+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 = 42.2023 E-12 cm3/molecule-sec Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.041 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 : 2.198E+004 Log Koc: 4.342 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 = 1.811 (BCF = 64.74) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 3.12E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.961E+015 hours (1.65E+014 days) Half-Life from Model Lake : 4.321E+016 hours (1.8E+015 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 3.86e-008 6.08 1000 Water 9.75 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.459 1.3e+004 0 Persistence Time: 2.77e+003 hr
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