Try beta.chemspider
2-Fluorobenzyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
c1ccc(c(c1)COC(=O)c2ccc3c(c2)OCCO3)F
InChI=1S/C16H13FO4/c17-13-4-2-1-3-12(13)10-21-16(18)11-5-6-14-15(9-11)20-8-7-19-14/h1-6,9H,7-8,10H2
IEEYGYKWNJUEBP-UHFFFAOYSA-N
CSID:1815183, http://www.chemspider.com/Chemical-Structure.1815183.html (accessed 19:43, Jul 6, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.02 (Adapted Stein & Brown method) Melting Pt (deg C): 128.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-006 (Modified Grain method) Subcooled liquid VP: 3.94E-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): 204.4 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1469.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.811E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -5.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7202 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2780 (weeks-months) Biowin4 (Primary Survey Model) : 3.6548 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2538 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3562 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): 0.00525 Pa (3.94E-005 mm Hg) Log Koa (Koawin est ): 8.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000571 Octanol/air (Koa) model: 3.29E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0202 Mackay model : 0.0437 Octanol/air (Koa) model: 0.00262 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.8446 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.0319 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 102.8 Log Koc: 2.012 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.545E-003 L/mol-sec Kb Half-Life at pH 8: 3.356 years Kb Half-Life at pH 7: 33.558 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.965 (BCF = 9.228) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 2.64E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.766E+004 hours (1569 days) Half-Life from Model Lake : 4.109E+005 hours (1.712E+004 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 0.0469 1.03 1000 Water 26.4 900 1000 Soil 73.4 1.8e+003 1000 Sediment 0.125 8.1e+003 0 Persistence Time: 934 hr
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