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Ethyl [(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CCOC(=O)CSc1nnc(s1)Nc2ccccc2
InChI=1S/C12H13N3O2S2/c1-2-17-10(16)8-18-12-15-14-11(19-12)13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14)
CLMLPSJEUWZDRN-UHFFFAOYSA-N
CSID:705347, http://www.chemspider.com/Chemical-Structure.705347.html (accessed 08:04, Jul 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.13 (Adapted Stein & Brown method) Melting Pt (deg C): 185.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-008 (Modified Grain method) Subcooled liquid VP: 8.15E-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): 90.51 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 451.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.429E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -11.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6754 Biowin2 (Non-Linear Model) : 0.9419 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5737 (weeks-months) Biowin4 (Primary Survey Model) : 3.5471 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1598 Biowin6 (MITI Non-Linear Model): 0.0355 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4436 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): 0.000109 Pa (8.15E-007 mm Hg) Log Koa (Koawin est ): 14.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0276 Octanol/air (Koa) model: 72.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.499 Mackay model : 0.688 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.1749 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.849 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 319.4 Log Koc: 2.504 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.587E+000 L/mol-sec Kb Half-Life at pH 8: 5.055 days Kb Half-Life at pH 7: 50.545 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.247 (BCF = 17.66) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 2.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.594E+010 hours (1.497E+009 days) Half-Life from Model Lake : 3.92E+011 hours (1.634E+010 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 5.43e-007 1.7 1000 Water 15.8 900 1000 Soil 84.1 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.66e+003 hr
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