Try beta.chemspider
- Charge
1-[(2-Oxo-1,2,3,4-tetrahydro-6-quinolinyl)sulfonyl]-4-piperidinecarboxylate
c1cc2c(cc1S(=O)(=O)N3CCC(CC3)C(=O)[O-])CCC(=O)N2
InChI=1S/C15H18N2O5S/c18-14-4-1-11-9-12(2-3-13(11)16-14)23(21,22)17-7-5-10(6-8-17)15(19)20/h2-3,9-10H,1,4-8H2,(H,16,18)(H,19,20)/p-1
VHZQQBSNTTYWBU-UHFFFAOYSA-M
CSID:3713872, http://www.chemspider.com/Chemical-Structure.3713872.html (accessed 11:08, Aug 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) = 0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.87 (Adapted Stein & Brown method) Melting Pt (deg C): 244.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-012 (Modified Grain method) Subcooled liquid VP: 4.75E-010 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): 2619 log Kow used: 0.52 (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 : 8.42E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.349E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.52 (KowWin est) Log Kaw used: -14.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8693 Biowin2 (Non-Linear Model) : 0.8232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7618 (weeks ) Biowin4 (Primary Survey Model) : 3.9505 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1626 Biowin6 (MITI Non-Linear Model): 0.0209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4462 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): 6.33E-008 Pa (4.75E-010 mm Hg) Log Koa (Koawin est ): 14.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47.4 Octanol/air (Koa) model: 236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.8797 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 225.8 Log Koc: 2.354 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: 0.52 (estimated) Volatilization from Water: Henry LC: 8.42E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.279E+013 hours (5.33E+011 days) Half-Life from Model Lake : 1.395E+014 hours (5.814E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 5.97e-006 1.07 1000 Water 37.3 360 1000 Soil 62.6 720 1000 Sediment 0.0704 3.24e+003 0 Persistence Time: 590 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight