Try beta.chemspider
4-[(4-Bromophenyl)sulfanyl]piperidine
c1cc(ccc1SC2CCNCC2)Br
InChI=1S/C11H14BrNS/c12-9-1-3-10(4-2-9)14-11-5-7-13-8-6-11/h1-4,11,13H,5-8H2
QGTSDUFWJPPASZ-UHFFFAOYSA-N
CSID:11555153, http://www.chemspider.com/Chemical-Structure.11555153.html (accessed 02:08, Jul 7, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.89 (Adapted Stein & Brown method) Melting Pt (deg C): 111.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-005 (Modified Grain method) Subcooled liquid VP: 0.000184 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): 109.9 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 358.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.375E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -6.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.994 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6614 Biowin2 (Non-Linear Model) : 0.1939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4861 (weeks-months) Biowin4 (Primary Survey Model) : 3.3448 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2266 Biowin6 (MITI Non-Linear Model): 0.0564 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1910 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): 0.0245 Pa (0.000184 mm Hg) Log Koa (Koawin est ): 9.994 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000122 Octanol/air (Koa) model: 0.00242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0044 Mackay model : 0.00969 Octanol/air (Koa) model: 0.162 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.6903 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.129 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00704 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.032E+004 Log Koc: 4.014 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 = 2.200 (BCF = 158.5) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 1.46E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.616E+004 hours (2757 days) Half-Life from Model Lake : 7.219E+005 hours (3.008E+004 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.0507 2.26 1000 Water 14.5 900 1000 Soil 83.4 1.8e+003 1000 Sediment 2 8.1e+003 0 Persistence Time: 1.35e+003 hr
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