Try beta.chemspider
2-Methoxyethyl 5-{[4-(methoxycarbonyl)benzyl]oxy}-2-methyl-1-benzofuran-3-carboxylate
Cc1c(c2cc(ccc2o1)OCc3ccc(cc3)C(=O)OC)C(=O)OCCOC
InChI=1S/C22H22O7/c1-14-20(22(24)27-11-10-25-2)18-12-17(8-9-19(18)29-14)28-13-15-4-6-16(7-5-15)21(23)26-3/h4-9,12H,10-11,13H2,1-3H3
KTWUMVHLEULTFA-UHFFFAOYSA-N
CSID:3144455, http://www.chemspider.com/Chemical-Structure.3144455.html (accessed 02:50, Apr 24, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.90 (Adapted Stein & Brown method) Melting Pt (deg C): 184.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-009 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 0.7058 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.983E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -10.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7455 Biowin2 (Non-Linear Model) : 0.9927 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4575 (weeks-months) Biowin4 (Primary Survey Model) : 3.7297 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5540 Biowin6 (MITI Non-Linear Model): 0.2795 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0537 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): 1.67E-005 Pa (1.25E-007 mm Hg) Log Koa (Koawin est ): 14.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.18 Octanol/air (Koa) model: 62.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.867 Mackay model : 0.935 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.9900 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.758 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3608 Log Koc: 3.557 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.383E-001 L/mol-sec Kb Half-Life at pH 8: 57.995 days Kb Half-Life at pH 7: 1.588 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.588 (BCF = 387.6) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.78E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.565E+008 hours (2.736E+007 days) Half-Life from Model Lake : 7.162E+009 hours (2.984E+008 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.000124 3.52 1000 Water 10.5 900 1000 Soil 84.8 1.8e+003 1000 Sediment 4.65 8.1e+003 0 Persistence Time: 1.93e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight