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- Double-bond stereo
(2Z)-6-Ethoxy-2-[(3-methyl-2-thienyl)methylene]-1-benzofuran-3(2H)-one
CCOc1ccc2c(c1)O/C(=C\c3c(ccs3)C)/C2=O
InChI=1S/C16H14O3S/c1-3-18-11-4-5-12-13(8-11)19-14(16(12)17)9-15-10(2)6-7-20-15/h4-9H,3H2,1-2H3/b14-9-
BBDDDGMMPNQCIL-ZROIWOOFSA-N
CSID:1523694, http://www.chemspider.com/Chemical-Structure.1523694.html (accessed 00:19, Jul 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.39 (Adapted Stein & Brown method) Melting Pt (deg C): 165.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-007 (Modified Grain method) Subcooled liquid VP: 4.15E-006 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): 2.344 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43279 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 : 1.20E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.411E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -6.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.759 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9365 Biowin2 (Non-Linear Model) : 0.9724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3528 (weeks-months) Biowin4 (Primary Survey Model) : 3.4981 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5070 Biowin6 (MITI Non-Linear Model): 0.2939 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1758 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): 0.000553 Pa (4.15E-006 mm Hg) Log Koa (Koawin est ): 10.759 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00542 Octanol/air (Koa) model: 0.0141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.164 Mackay model : 0.303 Octanol/air (Koa) model: 0.53 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.7244 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1737 Log Koc: 3.240 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 = 1.885 (BCF = 76.67) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 1.2E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.256E+004 hours (3440 days) Half-Life from Model Lake : 9.008E+005 hours (3.753E+004 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.0237 0.767 1000 Water 14.2 900 1000 Soil 76.2 1.8e+003 1000 Sediment 9.53 8.1e+003 0 Persistence Time: 1.3e+003 hr
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