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(3-Methyl-1-piperidinyl)[1-(2-thienylsulfonyl)-4-piperidinyl]methanone
CC1CCCN(C1)C(=O)C2CCN(CC2)S(=O)(=O)c3cccs3
InChI=1S/C16H24N2O3S2/c1-13-4-2-8-17(12-13)16(19)14-6-9-18(10-7-14)23(20,21)15-5-3-11-22-15/h3,5,11,13-14H,2,4,6-10,12H2,1H3
LPAJLXOUUPHYBD-UHFFFAOYSA-N
CSID:3416228, http://www.chemspider.com/Chemical-Structure.3416228.html (accessed 10:37, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.22 (Adapted Stein & Brown method) Melting Pt (deg C): 208.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-010 (Modified Grain method) Subcooled liquid VP: 4.32E-008 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): 33.01 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 275.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.849E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -10.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7880 Biowin2 (Non-Linear Model) : 0.6542 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3571 (weeks-months) Biowin4 (Primary Survey Model) : 3.5388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0141 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9789 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): 5.76E-006 Pa (4.32E-008 mm Hg) Log Koa (Koawin est ): 12.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.521 Octanol/air (Koa) model: 2.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.9163 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.796E+004 Log Koc: 4.254 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 = 1.314 (BCF = 20.62) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 1.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.697E+008 hours (4.04E+007 days) Half-Life from Model Lake : 1.058E+010 hours (4.408E+008 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.000269 3.96 1000 Water 15 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.154 8.1e+003 0 Persistence Time: 1.69e+003 hr
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