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Ethyl 2-{[(4-chloro-6-methoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}benzoate
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC
InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
NSWAMPCUPHPTTC-UHFFFAOYSA-N
CSID:50690, http://www.chemspider.com/Chemical-Structure.50690.html (accessed 20:55, May 4, 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) = 2.29 Log Kow (Exper. database match) = 2.50 Exper. Ref: Hay,JV (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.90 (Adapted Stein & Brown method) Melting Pt (deg C): 247.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.87E-012 (Modified Grain method) MP (exp database): 181 deg C VP (exp database): 4.00E-12 mm Hg at 25 deg C Subcooled liquid VP: 1.4E-010 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): 18.15 log Kow used: 2.50 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1200 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997); pH 7 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7567 mg/L Wat Sol (Exper. database match) = 1200.00 Exper. Ref: TOMLIN,C (1997); pH 7 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-011 atm-m3/mole Group Method: Incomplete Exper Database: 1.82E-15 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.367E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (exp database) Log Kaw used: -13.128 (exp database) Log Koa (KOAWIN v1.10 estimate): 15.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6737 Biowin2 (Non-Linear Model) : 0.8070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1580 (months ) Biowin4 (Primary Survey Model) : 3.3900 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1145 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1734 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): 1.87E-008 Pa (1.4E-010 mm Hg) Log Koa (Koawin est ): 15.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 161 Octanol/air (Koa) model: 1.04E+003 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 = 42.6641 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.008 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 : 78.19 Log Koc: 1.893 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 = 1.225 (BCF = 16.79) log Kow used: 2.50 (expkow database) Volatilization from Water: Henry LC: 1.82E-015 atm-m3/mole (Henry experimental database) Half-Life from Model River: 6.552E+011 hours (2.73E+010 days) Half-Life from Model Lake : 7.148E+012 hours (2.978E+011 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 7.56e-006 6.02 1000 Water 14.7 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 0.126 1.3e+004 0 Persistence Time: 2.37e+003 hr
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