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Di-2,3-dihydro-1-benzofuran-5-ylacetate
[O-]C(=O)C(c2cc1c(OCC1)cc2)c4ccc3OCCc3c4
InChI=1S/C18H16O4/c19-18(20)17(13-1-3-15-11(9-13)5-7-21-15)14-2-4-16-12(10-14)6-8-22-16/h1-4,9-10,17H,5-8H2,(H,19,20)/p-1
JUTNUKDMWFXDBG-UHFFFAOYSA-M
CSID:5473856, http://www.chemspider.com/Chemical-Structure.5473856.html (accessed 08:33, Apr 23, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.83 (Adapted Stein & Brown method) Melting Pt (deg C): 184.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-008 (Modified Grain method) Subcooled liquid VP: 8.78E-007 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): 32.87 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.56E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.254E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -8.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5731 Biowin2 (Non-Linear Model) : 0.3583 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6924 (weeks-months) Biowin4 (Primary Survey Model) : 3.7361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2454 Biowin6 (MITI Non-Linear Model): 0.0843 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1264 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): 0.000117 Pa (8.78E-007 mm Hg) Log Koa (Koawin est ): 11.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0256 Octanol/air (Koa) model: 0.222 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.481 Mackay model : 0.672 Octanol/air (Koa) model: 0.947 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.2486 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.810 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.952499 E-17 cm3/molecule-sec Half-Life = 0.105 Days (at 7E11 mol/cm3) Half-Life = 2.511 Hrs Fraction sorbed to airborne particulates (phi): 0.576 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 280.5 Log Koc: 2.448 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: 3.50 (estimated) Volatilization from Water: Henry LC: 8.56E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.177E+007 hours (4.906E+005 days) Half-Life from Model Lake : 1.284E+008 hours (5.352E+006 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.00136 0.659 1000 Water 11.9 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.863 8.1e+003 0 Persistence Time: 1.78e+003 hr
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