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N~2~-[(4-Methoxyphenyl)sulfonyl]-N~2~-methyl-N-(3-pyridinylmethyl)glycinamide
CN(CC(=O)NCc1cccnc1)S(=O)(=O)c2ccc(cc2)OC
InChI=1S/C16H19N3O4S/c1-19(12-16(20)18-11-13-4-3-9-17-10-13)24(21,22)15-7-5-14(23-2)6-8-15/h3-10H,11-12H2,1-2H3,(H,18,20)
BJWCIIIKHPXQOE-UHFFFAOYSA-N
CSID:566459, http://www.chemspider.com/Chemical-Structure.566459.html (accessed 05:49, Apr 25, 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) = 0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.87 (Adapted Stein & Brown method) Melting Pt (deg C): 229.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-011 (Modified Grain method) Subcooled liquid VP: 3.36E-009 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): 4832 log Kow used: 0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35462 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.036E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (KowWin est) Log Kaw used: -14.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7687 Biowin2 (Non-Linear Model) : 0.7939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1005 (months ) Biowin4 (Primary Survey Model) : 3.6074 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0213 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1834 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): 4.48E-007 Pa (3.36E-009 mm Hg) Log Koa (Koawin est ): 14.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.7 Octanol/air (Koa) model: 93.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.4553 E-12 cm3/molecule-sec Half-Life = 0.456 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.472 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9418 Log Koc: 3.974 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.12 (estimated) Volatilization from Water: Henry LC: 8.46E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.294E+013 hours (5.39E+011 days) Half-Life from Model Lake : 1.411E+014 hours (5.88E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.91e-007 10.9 1000 Water 48.6 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.19e+003 hr
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