Try beta.chemspider
3-[(3-Pyridiniumylmethyl)sulfamoyl]benzoate
c1cc(cc(c1)S(=O)(=O)NCc2ccc[nH+]c2)C(=O)[O-]
InChI=1S/C13H12N2O4S/c16-13(17)11-4-1-5-12(7-11)20(18,19)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17)
NWCVQSMJDGOZBY-UHFFFAOYSA-N
CSID:1830578, http://www.chemspider.com/Chemical-Structure.1830578.html (accessed 18:36, May 21, 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) = 1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.02 (Adapted Stein & Brown method) Melting Pt (deg C): 200.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-009 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 2.385e+004 log Kow used: 1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6151.4 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 : 1.97E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.806E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (KowWin est) Log Kaw used: -13.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6307 Biowin2 (Non-Linear Model) : 0.4115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4269 (weeks-months) Biowin4 (Primary Survey Model) : 3.4150 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1960 Biowin6 (MITI Non-Linear Model): 0.0435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9719 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): 1.65E-005 Pa (1.24E-007 mm Hg) Log Koa (Koawin est ): 14.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.181 Octanol/air (Koa) model: 53 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.868 Mackay model : 0.936 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.2799 E-12 cm3/molecule-sec Half-Life = 1.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.486 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 781.6 Log Koc: 2.893 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: 1.24 (estimated) Volatilization from Water: Henry LC: 1.97E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.081E+011 hours (2.117E+010 days) Half-Life from Model Lake : 5.543E+012 hours (2.31E+011 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 2.55e-007 25 1000 Water 37.4 900 1000 Soil 62.5 1.8e+003 1000 Sediment 0.0843 8.1e+003 0 Persistence Time: 1.11e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight