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Ethyl [6-(methylsulfonyl)-1,3-benzothiazol-2-yl]carbamate
CCOC(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C
InChI=1S/C11H12N2O4S2/c1-3-17-11(14)13-10-12-8-5-4-7(19(2,15)16)6-9(8)18-10/h4-6H,3H2,1-2H3,(H,12,13,14)
OKZRIGLAVJSZLB-UHFFFAOYSA-N
CSID:639247, http://www.chemspider.com/Chemical-Structure.639247.html (accessed 01:50, Jul 9, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.03 (Adapted Stein & Brown method) Melting Pt (deg C): 186.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-008 (Modified Grain method) Subcooled liquid VP: 6.53E-007 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): 400.3 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1805.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.303E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -13.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6841 Biowin2 (Non-Linear Model) : 0.4386 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4887 (weeks-months) Biowin4 (Primary Survey Model) : 3.6080 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1500 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4166 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): 8.71E-005 Pa (6.53E-007 mm Hg) Log Koa (Koawin est ): 15.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0345 Octanol/air (Koa) model: 708 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.554 Mackay model : 0.734 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.6711 E-12 cm3/molecule-sec Half-Life = 0.729 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.749 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2162 Log Koc: 3.335 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec Kb Half-Life at pH 8: 83.944 years Kb Half-Life at pH 7: 839.445 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.639 (BCF = 4.352) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 4.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.177E+012 hours (9.073E+010 days) Half-Life from Model Lake : 2.375E+013 hours (9.897E+011 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 1.33e-008 17.5 1000 Water 28.1 900 1000 Soil 71.8 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.29e+003 hr
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