Try beta.chemspider
S-Methyl 1,2,3-benzothiadiazole-7-carbothioate
CSC(=O)c1cccc2c1snn2
InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3
UELITFHSCLAHKR-UHFFFAOYSA-N
CSID:77928, http://www.chemspider.com/Chemical-Structure.77928.html (accessed 13:42, Apr 23, 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) = 1.55 Log Kow (Exper. database match) = 3.10 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.47 (Adapted Stein & Brown method) Melting Pt (deg C): 143.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000914 (Modified Grain method) MP (exp database): 132.9 deg C BP (exp database): 267 deg C VP (exp database): 3.30E-06 mm Hg at 25 deg C Subcooled liquid VP: 3.85E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 87.22 log Kow used: 3.10 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 7.7 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2523.3 mg/L Wat Sol (Exper. database match) = 7.70 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-009 atm-m3/mole Group Method: Incomplete Exper Database: 1.19E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.899E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (exp database) Log Kaw used: -5.313 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6474 Biowin2 (Non-Linear Model) : 0.5057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7345 (weeks-months) Biowin4 (Primary Survey Model) : 3.5444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1117 Biowin6 (MITI Non-Linear Model): 0.0405 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4702 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): 0.00513 Pa (3.85E-005 mm Hg) Log Koa (Koawin est ): 8.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000584 Octanol/air (Koa) model: 6.35E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0207 Mackay model : 0.0447 Octanol/air (Koa) model: 0.00506 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.9387 E-12 cm3/molecule-sec Half-Life = 1.347 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.168 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0327 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.37 Log Koc: 1.822 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 = 1.687 (BCF = 48.64) log Kow used: 3.10 (expkow database) Volatilization from Water: Henry LC: 1.19E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7136 hours (297.3 days) Half-Life from Model Lake : 7.797E+004 hours (3249 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.466 32.3 1000 Water 15.6 900 1000 Soil 83.5 1.8e+003 1000 Sediment 0.445 8.1e+003 0 Persistence Time: 1.34e+003 hr
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