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4-{1-[4-(Isopropylsulfonyl)phenyl]ethylidene}-1-(4-methylcyclohexyl)piperidine
O=S(=O)(c1ccc(cc1)/C(=C3/CCN(C2CCC(C)CC2)CC3)C)C(C)C
InChI=1S/C23H35NO2S/c1-17(2)27(25,26)23-11-7-20(8-12-23)19(4)21-13-15-24(16-14-21)22-9-5-18(3)6-10-22/h7-8,11-12,17-18,22H,5-6,9-10,13-16H2,1-4H3
IIFBVNPRYXQBOS-UHFFFAOYSA-N
CSID:8447139, http://www.chemspider.com/Chemical-Structure.8447139.html (accessed 11:46, Apr 30, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.24 (Adapted Stein & Brown method) Melting Pt (deg C): 200.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-009 (Modified Grain method) Subcooled liquid VP: 8.15E-008 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): 0.2014 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.927E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -6.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3568 Biowin2 (Non-Linear Model) : 0.0086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0834 (months ) Biowin4 (Primary Survey Model) : 2.9976 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3652 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9858 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): 1.09E-005 Pa (8.15E-008 mm Hg) Log Koa (Koawin est ): 13.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.276 Octanol/air (Koa) model: 2.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.7104 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.510 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 576.712463 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.861 Min Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.274E+005 Log Koc: 5.357 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 = 4.038 (BCF = 1.09e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 3.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.801E+005 hours (1.584E+004 days) Half-Life from Model Lake : 4.147E+006 hours (1.728E+005 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.00055 0.0456 1000 Water 2.6 1.44e+003 1000 Soil 35.1 2.88e+003 1000 Sediment 62.3 1.3e+004 0 Persistence Time: 3.96e+003 hr
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