4,6-Dihydro-5H-thieno[2,3-b]pyrrol-5-one
O=C2Nc1sccc1C2 CopyCopied
InChI=1S/C6H5NOS/c8-5-3-4-1-2-9-6(4)7-5/h1-2H,3H2,(H,7,8) CopyCopied
SXVURCAXJDJGSG-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.18 (Adapted Stein & Brown method) Melting Pt (deg C): 110.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.49E-005 (Modified Grain method) Subcooled liquid VP: 0.000664 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): 1.269e+005 log Kow used: -0.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2894e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.25E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.369E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.21 (KowWin est) Log Kaw used: -4.668 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8914 Biowin2 (Non-Linear Model) : 0.9764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8374 (weeks ) Biowin4 (Primary Survey Model) : 3.8524 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4568 Biowin6 (MITI Non-Linear Model): 0.4225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0011 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): 0.0885 Pa (0.000664 mm Hg) Log Koa (Koawin est ): 4.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.39E-005 Octanol/air (Koa) model: 7.05E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00122 Mackay model : 0.0027 Octanol/air (Koa) model: 5.64E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.6883 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.149 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.00196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.58 Log Koc: 1.789 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 = 0.500 (BCF = 3.162) log Kow used: -0.21 (estimated) Volatilization from Water: Henry LC: 5.25E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1317 hours (54.87 days) Half-Life from Model Lake : 1.446E+004 hours (602.7 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.305 2.07 1000 Water 48 360 1000 Soil 51.6 720 1000 Sediment 0.0884 3.24e+003 0 Persistence Time: 339 hr
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