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Isopropyl 5-[(3-methoxybenzoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate
Cc1c(c2cc(ccc2o1)OC(=O)c3cccc(c3)OC)C(=O)OC(C)C
InChI=1S/C21H20O6/c1-12(2)25-21(23)19-13(3)26-18-9-8-16(11-17(18)19)27-20(22)14-6-5-7-15(10-14)24-4/h5-12H,1-4H3
FQLHPVHJVAUOTC-UHFFFAOYSA-N
CSID:1113028, http://www.chemspider.com/Chemical-Structure.1113028.html (accessed 14:35, Apr 23, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.25 (Adapted Stein & Brown method) Melting Pt (deg C): 162.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-008 (Modified Grain method) Subcooled liquid VP: 7.23E-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): 0.2769 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68722 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.866E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -7.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1071 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5325 (weeks-months) Biowin4 (Primary Survey Model) : 3.7828 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5484 Biowin6 (MITI Non-Linear Model): 0.3127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0865 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): 9.64E-005 Pa (7.23E-007 mm Hg) Log Koa (Koawin est ): 12.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0311 Octanol/air (Koa) model: 0.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.529 Mackay model : 0.713 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.4679 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.595 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.621 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.634E+004 Log Koc: 4.213 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.573E-001 L/mol-sec Kb Half-Life at pH 8: 10.592 days Kb Half-Life at pH 7: 105.924 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.121 (BCF = 1322) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 9.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.212E+006 hours (5.051E+004 days) Half-Life from Model Lake : 1.322E+007 hours (5.51E+005 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.0125 5.19 1000 Water 8.61 900 1000 Soil 73.3 1.8e+003 1000 Sediment 18.1 8.1e+003 0 Persistence Time: 2.12e+003 hr
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