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1-(4-Morpholinylsulfonyl)-4-piperidinecarboxylic acid
C1CN(CCC1C(=O)O)S(=O)(=O)N2CCOCC2
InChI=1S/C10H18N2O5S/c13-10(14)9-1-3-11(4-2-9)18(15,16)12-5-7-17-8-6-12/h9H,1-8H2,(H,13,14)
LGXOWZOKHYBFFZ-UHFFFAOYSA-N
CSID:2490711, http://www.chemspider.com/Chemical-Structure.2490711.html (accessed 05:28, Apr 30, 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) = -0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.98 (Adapted Stein & Brown method) Melting Pt (deg C): 178.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-008 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 3465 log Kow used: -0.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.883E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.28 (KowWin est) Log Kaw used: -11.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3404 Biowin2 (Non-Linear Model) : 0.0234 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9400 (weeks ) Biowin4 (Primary Survey Model) : 3.8220 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2370 Biowin6 (MITI Non-Linear Model): 0.0619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1551 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): 0.000243 Pa (1.82E-006 mm Hg) Log Koa (Koawin est ): 11.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0124 Octanol/air (Koa) model: 0.0807 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.309 Mackay model : 0.497 Octanol/air (Koa) model: 0.866 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.7344 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.262 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.403 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -0.28 (estimated) Volatilization from Water: Henry LC: 3.9E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.505E+010 hours (1.044E+009 days) Half-Life from Model Lake : 2.732E+011 hours (1.138E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.46e-006 2.52 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 581 hr
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