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2-Isopropyl-5-(2-methyl-2-propanyl)-N-[2-(4-pyridinyl)ethyl]benzenesulfonamide
CC(C)c1ccc(cc1S(=O)(=O)NCCc2ccncc2)C(C)(C)C
InChI=1S/C20H28N2O2S/c1-15(2)18-7-6-17(20(3,4)5)14-19(18)25(23,24)22-13-10-16-8-11-21-12-9-16/h6-9,11-12,14-15,22H,10,13H2,1-5H3
USKDCTLNJLRBTR-UHFFFAOYSA-N
CSID:4097912, http://www.chemspider.com/Chemical-Structure.4097912.html (accessed 14:43, May 4, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.82 (Adapted Stein & Brown method) Melting Pt (deg C): 196.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-009 (Modified Grain method) Subcooled liquid VP: 1.98E-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): 3.778 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3438 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.892E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -7.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3468 Biowin2 (Non-Linear Model) : 0.0132 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8265 (months ) Biowin4 (Primary Survey Model) : 3.0184 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2827 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1001 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): 2.64E-005 Pa (1.98E-007 mm Hg) Log Koa (Koawin est ): 12.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.114 Octanol/air (Koa) model: 1.49 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.804 Mackay model : 0.901 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7151 E-12 cm3/molecule-sec Half-Life = 0.640 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.679 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.922E+005 Log Koc: 5.772 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 = 3.313 (BCF = 2057) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 6.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.702E+006 hours (7.093E+004 days) Half-Life from Model Lake : 1.857E+007 hours (7.738E+005 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.0144 15.4 1000 Water 5.42 1.44e+003 1000 Soil 68.7 2.88e+003 1000 Sediment 25.9 1.3e+004 0 Persistence Time: 3.67e+003 hr
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