Try beta.chemspider
- Charge
5-Methyl-6-oxo-6,6a,7,10-tetrahydro-5H-thiopyrano[1,2-a][1,4]benzothiazin-11-ium
O=C2N(c3c([S+]1C/C=C\CC12)cccc3)C
InChI=1S/C13H14NOS/c1-14-10-6-2-3-7-11(10)16-9-5-4-8-12(16)13(14)15/h2-7,12H,8-9H2,1H3/q+1
VUSRCHNDNUJXBO-UHFFFAOYSA-N
CSID:8768003, http://www.chemspider.com/Chemical-Structure.8768003.html (accessed 13:24, Jun 14, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.14 (Adapted Stein & Brown method) Melting Pt (deg C): 138.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-006 (Modified Grain method) Subcooled liquid VP: 2.38E-005 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): 427.4 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 470.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.228E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -8.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8466 Biowin2 (Non-Linear Model) : 0.9158 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6293 (weeks-months) Biowin4 (Primary Survey Model) : 3.7165 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2422 Biowin6 (MITI Non-Linear Model): 0.0814 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5407 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): 0.00317 Pa (2.38E-005 mm Hg) Log Koa (Koawin est ): 10.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000945 Octanol/air (Koa) model: 0.00713 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.033 Mackay model : 0.0703 Octanol/air (Koa) model: 0.363 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.7404 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.695 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1127 Log Koc: 3.052 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 = 0.954 (BCF = 8.996) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 1.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.515E+006 hours (3.131E+005 days) Half-Life from Model Lake : 8.199E+007 hours (3.416E+006 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 0.00111 0.978 1000 Water 20.6 900 1000 Soil 79.3 1.8e+003 1000 Sediment 0.0964 8.1e+003 0 Persistence Time: 1.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight