Try beta.chemspider
1-[2-(Phenylsulfanyl)benzyl]piperidine
c1ccc(cc1)Sc2ccccc2CN3CCCCC3
InChI=1S/C18H21NS/c1-3-10-17(11-4-1)20-18-12-6-5-9-16(18)15-19-13-7-2-8-14-19/h1,3-6,9-12H,2,7-8,13-15H2
GIIKOPZJCKETRH-UHFFFAOYSA-N
CSID:2338075, http://www.chemspider.com/Chemical-Structure.2338075.html (accessed 16:21, May 11, 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.62 (Adapted Stein & Brown method) Melting Pt (deg C): 138.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.57E-007 (Modified Grain method) Subcooled liquid VP: 1.06E-005 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): 3.779 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5237 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.471E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -6.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5354 Biowin2 (Non-Linear Model) : 0.1916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3400 (weeks-months) Biowin4 (Primary Survey Model) : 3.1557 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0990 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4869 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): 0.00141 Pa (1.06E-005 mm Hg) Log Koa (Koawin est ): 11.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00212 Octanol/air (Koa) model: 0.0851 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0712 Mackay model : 0.145 Octanol/air (Koa) model: 0.872 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.1792 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.001 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.336E+005 Log Koc: 5.523 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 = 3.462 (BCF = 2895) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 1.77E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.569E+004 hours (2320 days) Half-Life from Model Lake : 6.077E+005 hours (2.532E+004 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.15 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 0.0341 2 1000 Water 7.37 900 1000 Soil 53.8 1.8e+003 1000 Sediment 38.8 8.1e+003 0 Persistence Time: 2e+003 hr
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