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(2E)-3-(2,3-Dihydro-1-benzofuran-5-yl)acrylate
[O-]C(=O)\C=C\c2cc1c(OCC1)cc2
InChI=1S/C11H10O3/c12-11(13)4-2-8-1-3-10-9(7-8)5-6-14-10/h1-4,7H,5-6H2,(H,12,13)/p-1/b4-2+
KNKNRFWCOVWKHJ-DUXPYHPUSA-M
CSID:5305110, http://www.chemspider.com/Chemical-Structure.5305110.html (accessed 06:50, Jun 17, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.81 (Adapted Stein & Brown method) Melting Pt (deg C): 112.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-005 (Modified Grain method) Subcooled liquid VP: 0.000243 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): 752.8 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-010 atm-m3/mole Group Method: 2.13E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.117E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -7.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9163 Biowin2 (Non-Linear Model) : 0.9776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0105 (weeks ) Biowin4 (Primary Survey Model) : 3.9675 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5238 Biowin6 (MITI Non-Linear Model): 0.5054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5257 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0324 Pa (0.000243 mm Hg) Log Koa (Koawin est ): 10.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E-005 Octanol/air (Koa) model: 0.00628 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00333 Mackay model : 0.00735 Octanol/air (Koa) model: 0.334 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.4680 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 54.1280 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.494 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.371 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.13 Log Koc: 1.820 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 = 0.500 (BCF = 3.162) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 2.13E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.791E+006 hours (1.58E+005 days) Half-Life from Model Lake : 4.136E+007 hours (1.723E+006 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 0.00381 4.19 1000 Water 18.3 360 1000 Soil 81.6 720 1000 Sediment 0.148 3.24e+003 0 Persistence Time: 754 hr
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