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1-(3-Thienyl)ethanone
CC(=O)c1ccsc1
InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
RNIDWJDZNNVFDY-UHFFFAOYSA-N
CSID:14388, http://www.chemspider.com/Chemical-Structure.14388.html (accessed 13:32, Apr 23, 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) = 1.49 Log Kow (Exper. database match) = 1.24 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 199.74 (Adapted Stein & Brown method) Melting Pt (deg C): 21.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.095 (Modified Grain method) MP (exp database): 60 deg C BP (exp database): 210 deg C Subcooled liquid VP: 0.201 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): 8307 log Kow used: 1.24 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16123 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.33E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.899E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (exp database) Log Kaw used: -3.662 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6943 Biowin2 (Non-Linear Model) : 0.6822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8979 (weeks ) Biowin4 (Primary Survey Model) : 3.6435 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4796 Biowin6 (MITI Non-Linear Model): 0.5241 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0783 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): 26.8 Pa (0.201 mm Hg) Log Koa (Koawin est ): 4.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-007 Octanol/air (Koa) model: 1.96E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.04E-006 Mackay model : 8.96E-006 Octanol/air (Koa) model: 1.57E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.7895 E-12 cm3/molecule-sec Half-Life = 1.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.603 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.5E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.05 Log Koc: 1.399 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 = -0.585 (BCF = 0.2599) log Kow used: 1.24 (expkow database) Volatilization from Water: Henry LC: 5.33E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 124.5 hours (5.189 days) Half-Life from Model Lake : 1453 hours (60.53 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 percent Total to Air: 0.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.92 29.2 1000 Water 41 360 1000 Soil 56 720 1000 Sediment 0.0873 3.24e+003 0 Persistence Time: 367 hr
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