Try beta.chemspider
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl (4-bromophenyl)acetate
c1cc(ccc1CC(=O)OCC(=O)c2ccc3c(c2)OCCO3)Br
InChI=1S/C18H15BrO5/c19-14-4-1-12(2-5-14)9-18(21)24-11-15(20)13-3-6-16-17(10-13)23-8-7-22-16/h1-6,10H,7-9,11H2
UBRRSYNDZYVFOY-UHFFFAOYSA-N
CSID:1696368, http://www.chemspider.com/Chemical-Structure.1696368.html (accessed 02:49, May 15, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.27 (Adapted Stein & Brown method) Melting Pt (deg C): 186.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.35E-009 (Modified Grain method) Subcooled liquid VP: 4.57E-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): 22.02 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 145.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.186E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -8.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0081 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2242 (months ) Biowin4 (Primary Survey Model) : 3.2485 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2641 Biowin6 (MITI Non-Linear Model): 0.0543 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8366 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): 6.09E-005 Pa (4.57E-007 mm Hg) Log Koa (Koawin est ): 11.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0492 Octanol/air (Koa) model: 0.0519 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.64 Mackay model : 0.798 Octanol/air (Koa) model: 0.806 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.5521 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.050 Min 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): 0.719 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.38 Log Koc: 1.497 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.349E+000 L/mol-sec Kb Half-Life at pH 8: 2.395 days Kb Half-Life at pH 7: 23.954 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.281 (BCF = 19.11) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 4.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.693E+007 hours (1.122E+006 days) Half-Life from Model Lake : 2.938E+008 hours (1.224E+007 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 0.000804 0.795 1000 Water 14.1 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 0.138 1.3e+004 0 Persistence Time: 2.37e+003 hr
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