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N-Ethyl-N~2~-(6-methoxy-3-pyridinyl)-N~2~-[(2-methylphenyl)sulfonyl]-N-(3-pyridinylmethyl)glycinamide
CCN(CC1=CN=CC=C1)C(=O)CN(C2=CN=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3C
InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3
KJPHTXTWFHVJIG-UHFFFAOYSA-N
CSID:8156996, http://www.chemspider.com/Chemical-Structure.8156996.html (accessed 06:13, Jun 13, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.16 (Adapted Stein & Brown method) Melting Pt (deg C): 263.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-013 (Modified Grain method) Subcooled liquid VP: 4.52E-011 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): 120.7 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.62E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.500E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -15.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6187 Biowin2 (Non-Linear Model) : 0.2305 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5792 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2095 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1924 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): 6.03E-009 Pa (4.52E-011 mm Hg) Log Koa (Koawin est ): 18.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 498 Octanol/air (Koa) model: 4.65E+005 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 = 34.4486 E-12 cm3/molecule-sec Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.726 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 : 1.939E+005 Log Koc: 5.288 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 = 1.431 (BCF = 26.95) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 7.62E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.638E+014 hours (6.826E+012 days) Half-Life from Model Lake : 1.787E+015 hours (7.446E+013 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 6.5e-007 7.45 1000 Water 8.74 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 0.141 3.89e+004 0 Persistence Time: 5.73e+003 hr
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