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2-(Ethylsulfanyl)-1,3-benzothiazol-3-ium
CCSc1[nH+]c2ccccc2s1
InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3/p+1
HKIQFQKRAQSUJI-UHFFFAOYSA-O
CSID:2719110, http://www.chemspider.com/Chemical-Structure.2719110.html (accessed 16:50, May 17, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.63 (Adapted Stein & Brown method) Melting Pt (deg C): 100.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000102 (Modified Grain method) Subcooled liquid VP: 0.000552 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): 31.02 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.450E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -6.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6546 Biowin2 (Non-Linear Model) : 0.5586 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7676 (weeks ) Biowin4 (Primary Survey Model) : 3.5660 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2138 Biowin6 (MITI Non-Linear Model): 0.1013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4008 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): 0.0736 Pa (0.000552 mm Hg) Log Koa (Koawin est ): 9.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.08E-005 Octanol/air (Koa) model: 0.00217 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00147 Mackay model : 0.00325 Octanol/air (Koa) model: 0.148 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.5817 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.441 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00236 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5750 Log Koc: 3.760 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 = 2.161 (BCF = 144.9) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 1.45E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.643E+004 hours (2351 days) Half-Life from Model Lake : 6.157E+005 hours (2.565E+004 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 0.161 4.88 1000 Water 18.8 360 1000 Soil 79.7 720 1000 Sediment 1.32 3.24e+003 0 Persistence Time: 639 hr
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