Try beta.chemspider
2-Methyl-2-propanyl 4-({[(2,5-dimethyl-3-furyl)sulfonyl]amino}methyl)-1-piperidinecarboxylate
Cc1cc(c(o1)C)S(=O)(=O)NCC2CCN(CC2)C(=O)OC(C)(C)C
InChI=1S/C17H28N2O5S/c1-12-10-15(13(2)23-12)25(21,22)18-11-14-6-8-19(9-7-14)16(20)24-17(3,4)5/h10,14,18H,6-9,11H2,1-5H3
LJIIYQVNXGUKNZ-UHFFFAOYSA-N
CSID:2020470, http://www.chemspider.com/Chemical-Structure.2020470.html (accessed 03:29, Apr 29, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.39 (Adapted Stein & Brown method) Melting Pt (deg C): 191.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.89E-009 (Modified Grain method) Subcooled liquid VP: 3.82E-007 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): 1.827 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.032 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.848E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -9.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5752 Biowin2 (Non-Linear Model) : 0.1370 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9675 (months ) Biowin4 (Primary Survey Model) : 3.2135 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1387 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9905 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): 5.09E-005 Pa (3.82E-007 mm Hg) Log Koa (Koawin est ): 13.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0589 Octanol/air (Koa) model: 6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.68 Mackay model : 0.825 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.5362 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.958 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.753 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.682E+004 Log Koc: 4.428 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.520E-013 L/mol-sec Kb Half-Life at pH 8: 6.240E+010 years Kb Half-Life at pH 7: 6.240E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.360 (BCF = 229.1) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 9.35E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.209E+008 hours (5.035E+006 days) Half-Life from Model Lake : 1.318E+009 hours (5.493E+007 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.000173 3.92 1000 Water 8.54 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 2.38 1.3e+004 0 Persistence Time: 2.92e+003 hr
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