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- Double-bond stereo
(2E)-1-(1,3-Benzodioxol-5-yl)-3-(2-thienyl)-2-propen-1-one
c1cc(sc1)/C=C/C(=O)c2ccc3c(c2)OCO3
InChI=1S/C14H10O3S/c15-12(5-4-11-2-1-7-18-11)10-3-6-13-14(8-10)17-9-16-13/h1-8H,9H2/b5-4+
SLFHNYISGYKFCO-SNAWJCMRSA-N
CSID:4847141, http://www.chemspider.com/Chemical-Structure.4847141.html (accessed 02:20, May 7, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.41 (Adapted Stein & Brown method) Melting Pt (deg C): 136.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-006 (Modified Grain method) Subcooled liquid VP: 2.62E-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): 679.3 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 320.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.806E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -6.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0633 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5886 (weeks-months) Biowin4 (Primary Survey Model) : 3.4334 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1397 Biowin6 (MITI Non-Linear Model): 0.0273 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8442 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): 0.00349 Pa (2.62E-005 mm Hg) Log Koa (Koawin est ): 8.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000859 Octanol/air (Koa) model: 8.79E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0301 Mackay model : 0.0643 Octanol/air (Koa) model: 0.00698 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.2465 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 215.9065 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.602 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.594 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.235000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 7.285000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.411 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.775 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0472 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.05 Log Koc: 1.323 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 = 0.649 (BCF = 4.452) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 3.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.45E+005 hours (1.021E+004 days) Half-Life from Model Lake : 2.673E+006 hours (1.114E+005 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.0246 0.946 1000 Water 31 900 1000 Soil 68.8 1.8e+003 1000 Sediment 0.0932 8.1e+003 0 Persistence Time: 1e+003 hr
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