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2-Ethyl-1-[(2-methoxy-4,5-dimethylphenyl)sulfonyl]piperidine
CCC1CCCCN1S(=O)(=O)c2cc(c(cc2OC)C)C
InChI=1S/C16H25NO3S/c1-5-14-8-6-7-9-17(14)21(18,19)16-11-13(3)12(2)10-15(16)20-4/h10-11,14H,5-9H2,1-4H3
SEADQRGEASBLEQ-UHFFFAOYSA-N
CSID:2740023, http://www.chemspider.com/Chemical-Structure.2740023.html (accessed 16:40, Aug 8, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.51 (Adapted Stein & Brown method) Melting Pt (deg C): 165.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-007 (Modified Grain method) Subcooled liquid VP: 3.48E-006 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): 1.533 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5814 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.315E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -4.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8405 Biowin2 (Non-Linear Model) : 0.8796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3031 (weeks-months) Biowin4 (Primary Survey Model) : 3.3385 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2218 Biowin6 (MITI Non-Linear Model): 0.0473 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4941 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): 0.000464 Pa (3.48E-006 mm Hg) Log Koa (Koawin est ): 9.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00647 Octanol/air (Koa) model: 0.000695 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.189 Mackay model : 0.341 Octanol/air (Koa) model: 0.0527 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.3496 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.163 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.266E+004 Log Koc: 4.102 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 = 2.759 (BCF = 574.4) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 2.67E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3872 hours (161.3 days) Half-Life from Model Lake : 4.238E+004 hours (1766 days) Removal In Wastewater Treatment: Total removal: 55.51 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.145 4.32 1000 Water 14.7 900 1000 Soil 74.4 1.8e+003 1000 Sediment 10.8 8.1e+003 0 Persistence Time: 1.24e+003 hr
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