Try beta.chemspider
1-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-3-piperidinecarboxylic acid
C1CC(CN(C1)S(=O)(=O)N2CCC3(CC2)OCCO3)C(=O)O
InChI=1S/C13H22N2O6S/c16-12(17)11-2-1-5-15(10-11)22(18,19)14-6-3-13(4-7-14)20-8-9-21-13/h11H,1-10H2,(H,16,17)
TUMYCVRZVBORQV-UHFFFAOYSA-N
CSID:20291829, http://www.chemspider.com/Chemical-Structure.20291829.html (accessed 05:22, Jun 1, 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) = 0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.44 (Adapted Stein & Brown method) Melting Pt (deg C): 200.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-009 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 3128 log Kow used: 0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5751e+005 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 : 1.78E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.546E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (KowWin est) Log Kaw used: -13.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2176 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5954 (weeks-months) Biowin4 (Primary Survey Model) : 3.5779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1788 Biowin6 (MITI Non-Linear Model): 0.0273 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9866 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): 1.71E-005 Pa (1.28E-007 mm Hg) Log Koa (Koawin est ): 14.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.176 Octanol/air (Koa) model: 28.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.864 Mackay model : 0.934 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.2952 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.966 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.899 (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: 0.92 (estimated) Volatilization from Water: Henry LC: 1.78E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.015E+011 hours (2.506E+010 days) Half-Life from Model Lake : 6.562E+012 hours (2.734E+011 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 2.38e-007 3.93 1000 Water 41.5 900 1000 Soil 58.4 1.8e+003 1000 Sediment 0.0862 8.1e+003 0 Persistence Time: 1.04e+003 hr
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