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Ethyl 1,5-dimethyl-4-(methyl{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}sulfamoyl)-1H-pyrrole-2-carboxylate
CCOC(=O)c1cc(c(n1C)C)S(=O)(=O)N(C)CC(=O)OC(C)(C)C
InChI=1S/C16H26N2O6S/c1-8-23-15(20)12-9-13(11(2)18(12)7)25(21,22)17(6)10-14(19)24-16(3,4)5/h9H,8,10H2,1-7H3
XXBIMVAZBKVZBX-UHFFFAOYSA-N
CSID:1420695, http://www.chemspider.com/Chemical-Structure.1420695.html (accessed 03:40, Jul 5, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.89 (Adapted Stein & Brown method) Melting Pt (deg C): 166.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-008 (Modified Grain method) Subcooled liquid VP: 1.23E-006 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): 52 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 341.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.074E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -8.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7884 Biowin2 (Non-Linear Model) : 0.9910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3651 (weeks-months) Biowin4 (Primary Survey Model) : 3.5434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5042 Biowin6 (MITI Non-Linear Model): 0.1694 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0471 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): 0.000164 Pa (1.23E-006 mm Hg) Log Koa (Koawin est ): 10.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0183 Octanol/air (Koa) model: 0.0143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.398 Mackay model : 0.594 Octanol/air (Koa) model: 0.533 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.9086 E-12 cm3/molecule-sec Half-Life = 0.829 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.943 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 740.7 Log Koc: 2.870 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.568E-001 L/mol-sec Kb Half-Life at pH 8: 31.240 days Kb Half-Life at pH 7: 312.401 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.038 (BCF = 10.91) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 7.67E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.477E+007 hours (6.155E+005 days) Half-Life from Model Lake : 1.611E+008 hours (6.714E+006 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 0.00124 19.9 1000 Water 18.9 900 1000 Soil 81 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.55e+003 hr
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