Try beta.chemspider
2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CCOc1ccc2c(c1)sc(n2)SCC(=O)Nc3nccs3
InChI=1S/C14H13N3O2S3/c1-2-19-9-3-4-10-11(7-9)22-14(16-10)21-8-12(18)17-13-15-5-6-20-13/h3-7H,2,8H2,1H3,(H,15,17,18)
CVTDQLTYMUPGBY-UHFFFAOYSA-N
CSID:1049296, http://www.chemspider.com/Chemical-Structure.1049296.html (accessed 16:24, Jun 3, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.82 (Adapted Stein & Brown method) Melting Pt (deg C): 236.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.77E-012 (Modified Grain method) Subcooled liquid VP: 1.31E-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): 3.359 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.449 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.10E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.321E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -17.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9223 Biowin2 (Non-Linear Model) : 0.9506 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3102 (weeks-months) Biowin4 (Primary Survey Model) : 3.6232 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1287 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0585 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): 1.75E-007 Pa (1.31E-009 mm Hg) Log Koa (Koawin est ): 21.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.2 Octanol/air (Koa) model: 7.6E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.5742 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.269E+004 Log Koc: 4.104 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 = 2.237 (BCF = 172.5) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 5.1E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.152E+016 hours (8.967E+014 days) Half-Life from Model Lake : 2.348E+017 hours (9.783E+015 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 3.98e-010 4.04 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.69 8.1e+003 0 Persistence Time: 1.87e+003 hr
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