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N-[4-Oxo-5-(2-thienylmethylene)-4,5-dihydro-1,3-thiazol-2-yl]acetamide
CC(=O)NC1=NC(=O)C(=Cc2cccs2)S1
InChI=1S/C10H8N2O2S2/c1-6(13)11-10-12-9(14)8(16-10)5-7-3-2-4-15-7/h2-5H,1H3,(H,11,12,13,14)
XQJZDMVXAKPHEY-UHFFFAOYSA-N
CSID:1032541, http://www.chemspider.com/Chemical-Structure.1032541.html (accessed 07:44, Jun 17, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.46 (Adapted Stein & Brown method) Melting Pt (deg C): 199.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-009 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 1136 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5638 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.079E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -10.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8376 Biowin2 (Non-Linear Model) : 0.8926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5874 (weeks-months) Biowin4 (Primary Survey Model) : 3.6891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1194 Biowin6 (MITI Non-Linear Model): 0.0304 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1712 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): 1.91E-005 Pa (1.43E-007 mm Hg) Log Koa (Koawin est ): 12.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.157 Octanol/air (Koa) model: 0.353 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.85 Mackay model : 0.926 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.6767 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.750 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5683 Log Koc: 3.755 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 = 0.477 (BCF = 3.003) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 5.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.615E+009 hours (6.727E+007 days) Half-Life from Model Lake : 1.761E+010 hours (7.339E+008 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 6e-005 3.87 1000 Water 32.3 900 1000 Soil 67.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.2e+003 hr
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