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1-[(4-Iodophenyl)sulfonyl]-2-methylpiperidine
CC1CCCCN1S(=O)(=O)c2ccc(cc2)I
InChI=1S/C12H16INO2S/c1-10-4-2-3-9-14(10)17(15,16)12-7-5-11(13)6-8-12/h5-8,10H,2-4,9H2,1H3
JLZAAAASDTTYDI-UHFFFAOYSA-N
CSID:2194587, http://www.chemspider.com/Chemical-Structure.2194587.html (accessed 01:11, Jul 6, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.00 (Adapted Stein & Brown method) Melting Pt (deg C): 154.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-007 (Modified Grain method) Subcooled liquid VP: 5.94E-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): 1.948 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7359 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.46E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.006E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -4.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.568 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1850 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3471 (weeks-months) Biowin4 (Primary Survey Model) : 3.1937 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6338 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0658 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): 0.000792 Pa (5.94E-006 mm Hg) Log Koa (Koawin est ): 8.568 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00379 Octanol/air (Koa) model: 9.08E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.12 Mackay model : 0.233 Octanol/air (Koa) model: 0.00721 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.5570 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.418 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5454 Log Koc: 3.737 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 = 2.375 (BCF = 237) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 6.46E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1734 hours (72.25 days) Half-Life from Model Lake : 1.908E+004 hours (794.9 days) Removal In Wastewater Treatment: Total removal: 29.63 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.245 6.84 1000 Water 16.5 900 1000 Soil 79.5 1.8e+003 1000 Sediment 3.79 8.1e+003 0 Persistence Time: 1.14e+003 hr
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