2-Ethoxy-5-(2-methyl-2-propanyl)-N-(4-pyridinyl)benzenesulfonamide
CCOc1ccc(cc1S(=O)(=O)Nc2ccncc2)C(C)(C)C
InChI=1S/C17H22N2O3S/c1-5-22-15-7-6-13(17(2,3)4)12-16(15)23(20,21)19-14-8-10-18-11-9-14/h6-12H,5H2,1-4H3,(H,18,19)
UDMBZCGQSVNJEB-UHFFFAOYSA-N
CSID:4988722, http://www.chemspider.com/Chemical-Structure.4988722.html (accessed 03:04, Apr 20, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.06 (Adapted Stein & Brown method) Melting Pt (deg C): 189.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-009 (Modified Grain method) Subcooled liquid VP: 4.9E-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): 3.417 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.202E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -8.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3817 Biowin2 (Non-Linear Model) : 0.0545 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9757 (months ) Biowin4 (Primary Survey Model) : 3.2702 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0551 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3606 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): 6.53E-005 Pa (4.9E-007 mm Hg) Log Koa (Koawin est ): 12.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0459 Octanol/air (Koa) model: 0.826 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.624 Mackay model : 0.786 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.2854 E-12 cm3/molecule-sec Half-Life = 0.527 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.327 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.705 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.029E+004 Log Koc: 4.013 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 = 2.322 (BCF = 210.1) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 6.18E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.733E+007 hours (7.219E+005 days) Half-Life from Model Lake : 1.89E+008 hours (7.875E+006 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.000948 12.7 1000 Water 8.59 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.17 1.3e+004 0 Persistence Time: 2.91e+003 hr
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