Try beta.chemspider
4-[(4-Bromophenyl)sulfonyl]piperidine
c1cc(ccc1S(=O)(=O)C2CCNCC2)Br
InChI=1S/C11H14BrNO2S/c12-9-1-3-10(4-2-9)16(14,15)11-5-7-13-8-6-11/h1-4,11,13H,5-8H2
JLFNPSVUHQMQHA-UHFFFAOYSA-N
CSID:2041801, http://www.chemspider.com/Chemical-Structure.2041801.html (accessed 02:09, Aug 3, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.90 (Adapted Stein & Brown method) Melting Pt (deg C): 152.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-007 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 3898 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28660 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.284E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -8.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6462 Biowin2 (Non-Linear Model) : 0.1325 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4154 (weeks-months) Biowin4 (Primary Survey Model) : 3.2986 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1314 Biowin6 (MITI Non-Linear Model): 0.0232 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): 0.00165 Pa (1.24E-005 mm Hg) Log Koa (Koawin est ): 10.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00181 Octanol/air (Koa) model: 0.00284 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0615 Mackay model : 0.127 Octanol/air (Koa) model: 0.185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.3498 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.163 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2654 Log Koc: 3.424 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 = 0.636 (BCF = 4.325) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 1.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.803E+006 hours (3.668E+005 days) Half-Life from Model Lake : 9.603E+007 hours (4.001E+006 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.00131 2.33 1000 Water 28.2 900 1000 Soil 71.8 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.28e+003 hr
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