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1-{5-[4-(Methylsulfanyl)phenyl]-2-thienyl}ethanone
CC(=O)c1ccc(s1)c2ccc(cc2)SC
InChI=1S/C13H12OS2/c1-9(14)12-7-8-13(16-12)10-3-5-11(15-2)6-4-10/h3-8H,1-2H3
CKFSODRXUIDCRK-UHFFFAOYSA-N
CSID:3402097, http://www.chemspider.com/Chemical-Structure.3402097.html (accessed 23:32, Apr 25, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.18 (Adapted Stein & Brown method) Melting Pt (deg C): 133.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-006 (Modified Grain method) Subcooled liquid VP: 2.37E-005 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): 12.24 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.456 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.206E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -6.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6361 Biowin2 (Non-Linear Model) : 0.2747 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6278 (weeks-months) Biowin4 (Primary Survey Model) : 3.4672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1411 Biowin6 (MITI Non-Linear Model): 0.0452 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2875 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): 0.00316 Pa (2.37E-005 mm Hg) Log Koa (Koawin est ): 10.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000949 Octanol/air (Koa) model: 0.00366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0332 Mackay model : 0.0706 Octanol/air (Koa) model: 0.226 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.2355 E-12 cm3/molecule-sec Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.086 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0519 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2961 Log Koc: 3.471 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 = 1.431 (BCF = 26.98) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 1.19E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.754E+004 hours (3231 days) Half-Life from Model Lake : 8.46E+005 hours (3.525E+004 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.0719 10.2 1000 Water 12.3 900 1000 Soil 85.6 1.8e+003 1000 Sediment 2.08 8.1e+003 0 Persistence Time: 1.65e+003 hr
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