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2-(1-Benzofuran-2-yl)-2-oxoethyl 5-bromo-2-chlorobenzoate
Brc1cc(c(Cl)cc1)C(=O)OCC(=O)c3oc2ccccc2c3
InChI=1S/C17H10BrClO4/c18-11-5-6-13(19)12(8-11)17(21)22-9-14(20)16-7-10-3-1-2-4-15(10)23-16/h1-8H,9H2
CZZVIVVIHIQALS-UHFFFAOYSA-N
CSID:6256956, http://www.chemspider.com/Chemical-Structure.6256956.html (accessed 16:16, Jul 4, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.44 (Adapted Stein & Brown method) Melting Pt (deg C): 189.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.14E-009 (Modified Grain method) Subcooled liquid VP: 3.81E-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): 0.4797 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4799 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.41E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.709E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -7.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4484 Biowin2 (Non-Linear Model) : 0.0661 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1044 (months ) Biowin4 (Primary Survey Model) : 3.1677 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2907 Biowin6 (MITI Non-Linear Model): 0.0529 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5237 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): 5.08E-005 Pa (3.81E-007 mm Hg) Log Koa (Koawin est ): 11.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0591 Octanol/air (Koa) model: 0.202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.681 Mackay model : 0.825 Octanol/air (Koa) model: 0.942 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.2502 E-12 cm3/molecule-sec Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.753 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8667 Log Koc: 3.938 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.735E+000 L/mol-sec Kb Half-Life at pH 8: 2.148 days Kb Half-Life at pH 7: 21.477 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.926 (BCF = 84.41) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 9.41E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.234E+006 hours (5.143E+004 days) Half-Life from Model Lake : 1.347E+007 hours (5.611E+005 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.0145 7.28 1000 Water 8.03 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 7.92 1.3e+004 0 Persistence Time: 2.92e+003 hr
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