Try beta.chemspider
1,5-Di(2-thienyl)-1,4-pentadien-3-one
c1cc(sc1)C=CC(=O)C=Cc2cccs2
InChI=1S/C13H10OS2/c14-11(5-7-12-3-1-9-15-12)6-8-13-4-2-10-16-13/h1-10H
IWLDEULFZPGROA-UHFFFAOYSA-N
CSID:644265, http://www.chemspider.com/Chemical-Structure.644265.html (accessed 12:32, Aug 1, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.92 (Adapted Stein & Brown method) Melting Pt (deg C): 130.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-006 (Modified Grain method) Subcooled liquid VP: 4.42E-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): 18.49 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4568 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.767E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -6.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6371 Biowin2 (Non-Linear Model) : 0.2804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6323 (weeks-months) Biowin4 (Primary Survey Model) : 3.4701 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1711 Biowin6 (MITI Non-Linear Model): 0.0513 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4225 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): 0.00589 Pa (4.42E-005 mm Hg) Log Koa (Koawin est ): 10.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000509 Octanol/air (Koa) model: 0.00337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0181 Mackay model : 0.0391 Octanol/air (Koa) model: 0.212 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.3994 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 62.7194 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.236 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.046 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0286 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3517 Log Koc: 3.546 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 = 2.120 (BCF = 131.7) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 8.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.126E+005 hours (4692 days) Half-Life from Model Lake : 1.229E+006 hours (5.119E+004 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.0425 3.33 1000 Water 13.3 900 1000 Soil 85.3 1.8e+003 1000 Sediment 1.41 8.1e+003 0 Persistence Time: 1.52e+003 hr
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