Try beta.chemspider
6-Propoxy-1,3-benzothiazole-2(3H)-thione
S=C2Sc1cc(OCCC)ccc1N2
InChI=1S/C10H11NOS2/c1-2-5-12-7-3-4-8-9(6-7)14-10(13)11-8/h3-4,6H,2,5H2,1H3,(H,11,13)
YWXNRYBRNJLDHM-UHFFFAOYSA-N
CSID:8903241, http://www.chemspider.com/Chemical-Structure.8903241.html (accessed 03:06, May 15, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.82 (Adapted Stein & Brown method) Melting Pt (deg C): 147.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-006 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 109.2 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 424.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.851E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -4.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8517 Biowin2 (Non-Linear Model) : 0.9555 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5964 (weeks-months) Biowin4 (Primary Survey Model) : 3.7934 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3174 Biowin6 (MITI Non-Linear Model): 0.2692 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7002 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): 0.00244 Pa (1.83E-005 mm Hg) Log Koa (Koawin est ): 7.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00123 Octanol/air (Koa) model: 3.7E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0425 Mackay model : 0.0896 Octanol/air (Koa) model: 0.000296 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.4441 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.066 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.83 Log Koc: 1.715 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 = 1.527 (BCF = 33.67) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 1.26E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 699 hours (29.13 days) Half-Life from Model Lake : 7752 hours (323 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0588 1.22 1000 Water 20.2 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.361 8.1e+003 0 Persistence Time: 997 hr
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