Methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}benzoate
Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC
InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
RSMUVYRMZCOLBH-UHFFFAOYSA-N
CSID:47883, http://www.chemspider.com/Chemical-Structure.47883.html (accessed 10:16, Mar 29, 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) = 2.00 Log Kow (Exper. database match) = 2.20 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.64 (Adapted Stein & Brown method) Melting Pt (deg C): 241.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-011 (Modified Grain method) MP (exp database): 158 deg C VP (exp database): 2.50E-12 mm Hg at 25 deg C Subcooled liquid VP: 5.17E-011 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): 52.75 log Kow used: 2.20 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 9500 mg/L (25 deg C) Exper. Ref: BEYER,EMJR ET AL. (1988); PH 7 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.898 mg/L Wat Sol (Exper. database match) = 9500.00 Exper. Ref: BEYER,EMJR ET AL. (1988); PH 7 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.025E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (exp database) Log Kaw used: -11.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9363 Biowin2 (Non-Linear Model) : 0.2267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1178 (months ) Biowin4 (Primary Survey Model) : 3.4776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3085 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1951 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): 6.89E-009 Pa (5.17E-011 mm Hg) Log Koa (Koawin est ): 13.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 435 Octanol/air (Koa) model: 12.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5777 E-12 cm3/molecule-sec Half-Life = 4.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 49.793 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 : 69.22 Log Koc: 1.840 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 = 0.674 (BCF = 4.721) log Kow used: 2.20 (expkow database) Volatilization from Water: Henry LC: 7.52E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.52E+010 hours (6.335E+008 days) Half-Life from Model Lake : 1.659E+011 hours (6.911E+009 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 0.000101 99.6 1000 Water 19.2 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 0.099 1.3e+004 0 Persistence Time: 2.09e+003 hr
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