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3-[2-(1,3-Benzothiazol-2-ylsulfanyl)ethyl]-1,3-benzothiazole-2(3H)-thione
c1ccc2c(c1)nc(s2)SCCn3c4ccccc4sc3=S
InChI=1S/C16H12N2S4/c19-16-18(12-6-2-4-8-14(12)22-16)9-10-20-15-17-11-5-1-3-7-13(11)21-15/h1-8H,9-10H2
XOPPQXXVYAOVLH-UHFFFAOYSA-N
CSID:940498, http://www.chemspider.com/Chemical-Structure.940498.html (accessed 07:11, Jul 6, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.88 (Adapted Stein & Brown method) Melting Pt (deg C): 233.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-011 (Modified Grain method) Subcooled liquid VP: 1.97E-009 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): 0.1723 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.084E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -8.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6554 Biowin2 (Non-Linear Model) : 0.2495 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3557 (weeks-months) Biowin4 (Primary Survey Model) : 3.5212 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2393 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1246 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): 2.63E-007 Pa (1.97E-009 mm Hg) Log Koa (Koawin est ): 13.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.4 Octanol/air (Koa) model: 22.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.7818 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.829 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.343E+004 Log Koc: 4.370 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 = 3.350 (BCF = 2240) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 4.88E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.278E+007 hours (9.492E+005 days) Half-Life from Model Lake : 2.485E+008 hours (1.035E+007 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.0352 1.66 1000 Water 8.69 900 1000 Soil 56.8 1.8e+003 1000 Sediment 34.5 8.1e+003 0 Persistence Time: 1.79e+003 hr
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