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5-Methyl-N-(1,3-thiazol-2-yl)-2-thiophenecarboxamide
Cc1ccc(s1)C(=O)Nc2nccs2
InChI=1S/C9H8N2OS2/c1-6-2-3-7(14-6)8(12)11-9-10-4-5-13-9/h2-5H,1H3,(H,10,11,12)
LJHKKHFSZGKOKA-UHFFFAOYSA-N
CSID:1883713, http://www.chemspider.com/Chemical-Structure.1883713.html (accessed 18:19, May 21, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.97 (Adapted Stein & Brown method) Melting Pt (deg C): 169.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-007 (Modified Grain method) Subcooled liquid VP: 5.63E-006 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): 128.2 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 593.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.213E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -10.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9056 Biowin2 (Non-Linear Model) : 0.9566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5744 (weeks-months) Biowin4 (Primary Survey Model) : 3.6610 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2458 Biowin6 (MITI Non-Linear Model): 0.0931 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4853 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): 0.000751 Pa (5.63E-006 mm Hg) Log Koa (Koawin est ): 13.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.004 Octanol/air (Koa) model: 7.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.126 Mackay model : 0.242 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7306 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.045 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 172.9 Log Koc: 2.238 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 = 1.469 (BCF = 29.47) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 5.21E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.683E+009 hours (7.013E+007 days) Half-Life from Model Lake : 1.836E+010 hours (7.65E+008 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 4.83e-006 8.09 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 1.74e+003 hr
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