Try beta.chemspider
1-[3-(Methylsulfanyl)-2-thienyl]ethanone
CC(=O)c1c(ccs1)SC
InChI=1S/C7H8OS2/c1-5(8)7-6(9-2)3-4-10-7/h3-4H,1-2H3
XMYLWGULCDKQTQ-UHFFFAOYSA-N
CSID:717972, http://www.chemspider.com/Chemical-Structure.717972.html (accessed 02:35, Jul 8, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.01 (Adapted Stein & Brown method) Melting Pt (deg C): 62.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00424 (Modified Grain method) Subcooled liquid VP: 0.00945 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): 975.7 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2473.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.850E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -5.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6724 Biowin2 (Non-Linear Model) : 0.5274 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7960 (weeks ) Biowin4 (Primary Survey Model) : 3.5770 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3347 Biowin6 (MITI Non-Linear Model): 0.2084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0942 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): 1.26 Pa (0.00945 mm Hg) Log Koa (Koawin est ): 7.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E-006 Octanol/air (Koa) model: 4.76E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.6E-005 Mackay model : 0.00019 Octanol/air (Koa) model: 0.000381 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.1712 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.245 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.02 Log Koc: 1.903 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 = 0.073 (BCF = 1.183) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 1.55E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4959 hours (206.6 days) Half-Life from Model Lake : 5.421E+004 hours (2259 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.418 4.49 1000 Water 29.6 360 1000 Soil 69.9 720 1000 Sediment 0.116 3.24e+003 0 Persistence Time: 449 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight