Methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]sulfamoyl}benzoate
Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC
InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)
VLCQZHSMCYCDJL-UHFFFAOYSA-N
CSID:135649, http://www.chemspider.com/Chemical-Structure.135649.html (accessed 12:36, Oct 3, 2023)
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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.17 (Adapted Stein & Brown method) Melting Pt (deg C): 246.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-011 (Modified Grain method) MP (exp database): 141 deg C VP (exp database): 3.90E-10 mm Hg at 25 deg C Subcooled liquid VP: 5.47E-009 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 21.72 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 50 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997); pH 5 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.626 mg/L Wat Sol (Exper. database match) = 50.00 Exper. Ref: TOMLIN,C (1997); pH 5 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-012 atm-m3/mole Group Method: Incomplete Exper Database: 1.02E-13 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.300E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -11.380 (exp database) Log Koa (KOAWIN v1.10 estimate): 13.930 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9296 Biowin2 (Non-Linear Model) : 0.1937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0868 (months ) Biowin4 (Primary Survey Model) : 3.4573 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2672 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1155 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): 7.29E-007 Pa (5.47E-009 mm Hg) Log Koa (Koawin est ): 13.930 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.11 Octanol/air (Koa) model: 20.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.9579 E-12 cm3/molecule-sec Half-Life = 3.616 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 43.392 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 87.77 Log Koc: 1.943 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.943 (BCF = 8.779) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 1.02E-013 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.141E+010 hours (4.756E+008 days) Half-Life from Model Lake : 1.245E+011 hours (5.188E+009 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 0.000129 86.8 1000 Water 14.1 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 0.133 1.3e+004 0 Persistence Time: 2.41e+003 hr
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