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2-(2,5-Dimethoxyphenyl)-2-oxoethyl 2-chlorobenzoate
COc1ccc(c(c1)C(=O)COC(=O)c2ccccc2Cl)OC
InChI=1S/C17H15ClO5/c1-21-11-7-8-16(22-2)13(9-11)15(19)10-23-17(20)12-5-3-4-6-14(12)18/h3-9H,10H2,1-2H3
RFJXURVQZPSNTN-UHFFFAOYSA-N
CSID:1571525, http://www.chemspider.com/Chemical-Structure.1571525.html (accessed 20:04, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.30 (Adapted Stein & Brown method) Melting Pt (deg C): 158.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-007 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 8.232 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.212 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.49E-011 atm-m3/mole Group Method: 6.58E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.100E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -8.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8506 Biowin2 (Non-Linear Model) : 0.9874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2543 (weeks-months) Biowin4 (Primary Survey Model) : 3.5604 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6821 Biowin6 (MITI Non-Linear Model): 0.4692 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2314 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): 0.000355 Pa (2.66E-006 mm Hg) Log Koa (Koawin est ): 11.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00846 Octanol/air (Koa) model: 0.214 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.234 Mackay model : 0.404 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.1801 E-12 cm3/molecule-sec Half-Life = 0.530 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.360 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.319 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 459.7 Log Koc: 2.663 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.136 (BCF = 13.68) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 8.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.262E+007 hours (5.257E+005 days) Half-Life from Model Lake : 1.376E+008 hours (5.735E+006 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.000866 12.7 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.805 8.1e+003 0 Persistence Time: 1.84e+003 hr
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