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Methyl N-[(4-methylphenyl)sulfonyl]-N-4H-1,2,4-triazol-4-ylglycinate
Cc1ccc(cc1)S(=O)(=O)N(CC(=O)OC)n2cnnc2
InChI=1S/C12H14N4O4S/c1-10-3-5-11(6-4-10)21(18,19)16(7-12(17)20-2)15-8-13-14-9-15/h3-6,8-9H,7H2,1-2H3
MKAAMOHCOOXCJX-UHFFFAOYSA-N
CSID:802224, http://www.chemspider.com/Chemical-Structure.802224.html (accessed 14:53, Jun 16, 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) = 0.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.29 (Adapted Stein & Brown method) Melting Pt (deg C): 183.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-008 (Modified Grain method) Subcooled liquid VP: 9.58E-007 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): 3897 log Kow used: 0.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.211E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.51 (KowWin est) Log Kaw used: -8.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8287 Biowin2 (Non-Linear Model) : 0.9630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5787 (weeks-months) Biowin4 (Primary Survey Model) : 3.5604 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2732 Biowin6 (MITI Non-Linear Model): 0.0752 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0100 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): 0.000128 Pa (9.58E-007 mm Hg) Log Koa (Koawin est ): 9.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0235 Octanol/air (Koa) model: 0.000665 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.459 Mackay model : 0.653 Octanol/air (Koa) model: 0.0505 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.2346 E-12 cm3/molecule-sec Half-Life = 2.526 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.310 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3795 Log Koc: 3.579 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.079E-001 L/mol-sec Kb Half-Life at pH 8: 13.197 days Kb Half-Life at pH 7: 131.972 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.51 (estimated) Volatilization from Water: Henry LC: 2.92E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.532E+007 hours (1.472E+006 days) Half-Life from Model Lake : 3.853E+008 hours (1.606E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000854 60.6 1000 Water 44.3 900 1000 Soil 55.6 1.8e+003 1000 Sediment 0.0878 8.1e+003 0 Persistence Time: 1e+003 hr
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