Ethyl 5-{[(4,6-dimethoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}-1-methyl-1H-pyrazole-4-carboxylate
CCOC(=O)c1cnn(c1S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC)C
InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)
BGNQYGRXEXDAIQ-UHFFFAOYSA-N
CSID:82848, http://www.chemspider.com/Chemical-Structure.82848.html (accessed 00:25, Dec 7, 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) = 0.25 Log Kow (Exper. database match) = 1.30 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.59 (Adapted Stein & Brown method) Melting Pt (deg C): 253.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-012 (Modified Grain method) MP (exp database): 181.5 deg C Subcooled liquid VP: 1.55E-010 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): 193.4 log Kow used: 1.30 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 14.5 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 780.11 mg/L Wat Sol (Exper. database match) = 14.50 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.026E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.30 (exp database) Log Kaw used: -13.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9883 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3074 (weeks-months) Biowin4 (Primary Survey Model) : 3.6331 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2810 Biowin6 (MITI Non-Linear Model): 0.0266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8808 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): 2.07E-008 Pa (1.55E-010 mm Hg) Log Koa (Koawin est ): 14.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 145 Octanol/air (Koa) model: 69.7 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 = 204.4569 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 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 : 10 Log Koc: 1.000 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 = 0.301 (BCF = 2) log Kow used: 1.30 (expkow database) Volatilization from Water: Henry LC: 1.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.929E+011 hours (2.887E+010 days) Half-Life from Model Lake : 7.559E+012 hours (3.15E+011 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 2.84e-005 1.26 1000 Water 36.5 900 1000 Soil 63.4 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.12e+003 hr
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