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2-Methyl-2-propanyl [2-(2-bromo-1-hydroxyethyl)-1-benzofuran-7-yl]acetate
O=C(OC(C)(C)C)Cc2cccc1c2oc(c1)C(O)CBr
InChI=1S/C16H19BrO4/c1-16(2,3)21-14(19)8-11-6-4-5-10-7-13(12(18)9-17)20-15(10)11/h4-7,12,18H,8-9H2,1-3H3
XHRUEJKKDSILHJ-UHFFFAOYSA-N
CSID:8864869, http://www.chemspider.com/Chemical-Structure.8864869.html (accessed 05:10, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.97 (Adapted Stein & Brown method) Melting Pt (deg C): 155.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-009 (Modified Grain method) Subcooled liquid VP: 6.71E-008 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): 9.944 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.286 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.481E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -9.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7359 Biowin2 (Non-Linear Model) : 0.0811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4563 (weeks-months) Biowin4 (Primary Survey Model) : 3.5070 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3426 Biowin6 (MITI Non-Linear Model): 0.0346 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4824 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): 8.95E-006 Pa (6.71E-008 mm Hg) Log Koa (Koawin est ): 12.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.335 Octanol/air (Koa) model: 2.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.924 Mackay model : 0.964 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.8071 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.479 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1011 Log Koc: 3.005 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.729E-002 L/mol-sec Kb Half-Life at pH 8: 103.796 days Kb Half-Life at pH 7: 2.842 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.601 (BCF = 39.9) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 1.99E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.545E+007 hours (2.31E+006 days) Half-Life from Model Lake : 6.049E+008 hours (2.521E+007 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 0.00224 2.96 1000 Water 11.3 900 1000 Soil 86.9 1.8e+003 1000 Sediment 1.78 8.1e+003 0 Persistence Time: 1.85e+003 hr
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