Try beta.chemspider
2-(2-Furyl)-2-oxoethyl [(4-bromo-2,5-dimethylphenyl)sulfanyl]acetate
Cc1cc(c(cc1Br)C)SCC(=O)OCC(=O)c2ccco2
InChI=1S/C16H15BrO4S/c1-10-7-15(11(2)6-12(10)17)22-9-16(19)21-8-13(18)14-4-3-5-20-14/h3-7H,8-9H2,1-2H3
HBBURAYAVNNWIP-UHFFFAOYSA-N
CSID:1744763, http://www.chemspider.com/Chemical-Structure.1744763.html (accessed 05:21, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.91 (Adapted Stein & Brown method) Melting Pt (deg C): 171.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-008 (Modified Grain method) Subcooled liquid VP: 1.3E-006 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): 1.268 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8963 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.563E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -8.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7451 Biowin2 (Non-Linear Model) : 0.6613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1842 (months ) Biowin4 (Primary Survey Model) : 3.2110 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4230 Biowin6 (MITI Non-Linear Model): 0.1567 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5527 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): 0.000173 Pa (1.3E-006 mm Hg) Log Koa (Koawin est ): 12.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0173 Octanol/air (Koa) model: 0.422 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.385 Mackay model : 0.581 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.1009 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.464 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4300 Log Koc: 3.633 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.624E+001 L/mol-sec Kb Half-Life at pH 8: 7.338 hours Kb Half-Life at pH 7: 3.058 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.603 (BCF = 40.11) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 1.71E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.703E+006 hours (2.793E+005 days) Half-Life from Model Lake : 7.312E+007 hours (3.047E+006 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 0.00141 4.93 1000 Water 8.44 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.07 1.3e+004 0 Persistence Time: 2.92e+003 hr
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