Try beta.chemspider
4-hydroxy-N-(5-hydroxy-2-pyridyl)-2-methyl-1,1-dioxo-1$l^{6},2-benzothiazine-3-carboxamide
CN1C(=C(c2ccccc2S1(=O)=O)O)C(=O)Nc3ccc(cn3)O
InChI=1S/C15H13N3O5S/c1-18-13(15(21)17-12-7-6-9(19)8-16-12)14(20)10-4-2-3-5-11(10)24(18,22)23/h2-8,19-20H,1H3,(H,16,17,21)
CCKOORANQAQKKV-UHFFFAOYSA-N
CSID:20129664, http://www.chemspider.com/Chemical-Structure.20129664.html (accessed 21:08, Apr 26, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.19 (Adapted Stein & Brown method) Melting Pt (deg C): 262.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-016 (Modified Grain method) Subcooled liquid VP: 9.37E-014 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): 207.4 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1198 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.223E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -20.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9123 Biowin2 (Non-Linear Model) : 0.7606 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3795 (weeks-months) Biowin4 (Primary Survey Model) : 3.7024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0552 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3752 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): 1.25E-011 Pa (9.37E-014 mm Hg) Log Koa (Koawin est ): 22.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4E+005 Octanol/air (Koa) model: 1.12E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.3977 E-12 cm3/molecule-sec Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.626 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 243.3 Log Koc: 2.386 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 = 0.645 (BCF = 4.412) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 3.01E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.625E+019 hours (1.51E+018 days) Half-Life from Model Lake : 3.955E+020 hours (1.648E+019 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 5.42e-009 4.67 1000 Water 27.9 900 1000 Soil 72 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.3e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight