1-{2-[(Diphenylmethyl)sulfanyl]ethyl}piperidine
c1ccc(cc1)C(c2ccccc2)SCCN3CCCCC3
InChI=1S/C20H25NS/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)22-17-16-21-14-8-3-9-15-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2
WPCPIQRKQJDBCZ-UHFFFAOYSA-N
CSID:174942, http://www.chemspider.com/Chemical-Structure.174942.html (accessed 00:23, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.84 (Adapted Stein & Brown method) Melting Pt (deg C): 150.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-007 (Modified Grain method) Subcooled liquid VP: 4.28E-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): 3.07 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.8174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.017E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -6.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6502 Biowin2 (Non-Linear Model) : 0.4902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3000 (weeks-months) Biowin4 (Primary Survey Model) : 3.1201 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0295 Biowin6 (MITI Non-Linear Model): 0.0219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2717 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): 0.000571 Pa (4.28E-006 mm Hg) Log Koa (Koawin est ): 12.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00526 Octanol/air (Koa) model: 0.361 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.16 Mackay model : 0.296 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.3359 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.935 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.228 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.158E+006 Log Koc: 6.064 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 = 3.396 (BCF = 2488) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 3.48E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.969E+005 hours (1.237E+004 days) Half-Life from Model Lake : 3.239E+006 hours (1.35E+005 days) Removal In Wastewater Treatment: Total removal: 85.54 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 0.0157 1.87 1000 Water 7.16 900 1000 Soil 60.7 1.8e+003 1000 Sediment 32.1 8.1e+003 0 Persistence Time: 2.2e+003 hr
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