4-Methyl-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]benzenesulfonamide
Cc1ccc(cc1)S(=O)(=O)NCC2(CCN(CC2)C)c3ccccc3
InChI=1S/C20H26N2O2S/c1-17-8-10-19(11-9-17)25(23,24)21-16-20(12-14-22(2)15-13-20)18-6-4-3-5-7-18/h3-11,21H,12-16H2,1-2H3
WRGKXLXVOCLBPJ-UHFFFAOYSA-N
CSID:4458848, http://www.chemspider.com/Chemical-Structure.4458848.html (accessed 01:13, Mar 29, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.98 (Adapted Stein & Brown method) Melting Pt (deg C): 203.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-009 (Modified Grain method) Subcooled liquid VP: 8.77E-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): 19.95 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.561 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.61E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.719E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -8.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3704 Biowin2 (Non-Linear Model) : 0.0253 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8872 (months ) Biowin4 (Primary Survey Model) : 2.8254 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1275 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1191 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): 1.17E-005 Pa (8.77E-008 mm Hg) Log Koa (Koawin est ): 12.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.257 Octanol/air (Koa) model: 1.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.6630 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.192 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.635E+005 Log Koc: 5.561 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 = 2.409 (BCF = 256.7) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 5.61E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.976E+007 hours (8.233E+005 days) Half-Life from Model Lake : 2.156E+008 hours (8.982E+006 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.00355 2.38 1000 Water 8.7 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 2.88 1.3e+004 0 Persistence Time: 2.82e+003 hr
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