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4-Benzyl-1-[4-(methylsulfanyl)benzyl]piperidine
CSc1ccc(cc1)CN2CCC(CC2)Cc3ccccc3
InChI=1S/C20H25NS/c1-22-20-9-7-19(8-10-20)16-21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3
WYSIMRUNQWGLOR-UHFFFAOYSA-N
CSID:1151769, http://www.chemspider.com/Chemical-Structure.1151769.html (accessed 08:57, Apr 26, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.46 (Adapted Stein & Brown method) Melting Pt (deg C): 152.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-007 (Modified Grain method) Subcooled liquid VP: 3.49E-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): 1.117 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24731 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.50E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.495E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -6.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5768 Biowin2 (Non-Linear Model) : 0.2208 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2032 (months ) Biowin4 (Primary Survey Model) : 3.0467 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2450 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5288 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): 0.000465 Pa (3.49E-006 mm Hg) Log Koa (Koawin est ): 12.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00645 Octanol/air (Koa) model: 0.428 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.189 Mackay model : 0.34 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.8602 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.028 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 : 1.023E+006 Log Koc: 6.010 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 = 3.792 (BCF = 6191) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 9.5E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.088E+005 hours (4532 days) Half-Life from Model Lake : 1.187E+006 hours (4.945E+004 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 0.0149 2.06 1000 Water 3.3 1.44e+003 1000 Soil 46.1 2.88e+003 1000 Sediment 50.6 1.3e+004 0 Persistence Time: 4.02e+003 hr
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