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Ethyl 5-(2-isopropoxy-2-oxoethoxy)-2-phenyl-1-benzofuran-3-carboxylate
CCOC(=O)c1c2cc(ccc2oc1c3ccccc3)OCC(=O)OC(C)C
InChI=1S/C22H22O6/c1-4-25-22(24)20-17-12-16(26-13-19(23)27-14(2)3)10-11-18(17)28-21(20)15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3
WLTQEVTUMKMMJB-UHFFFAOYSA-N
CSID:1110483, http://www.chemspider.com/Chemical-Structure.1110483.html (accessed 11:27, May 11, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.94 (Adapted Stein & Brown method) Melting Pt (deg C): 169.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-009 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 0.1544 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.740E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -7.606 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1738 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5984 (weeks-months) Biowin4 (Primary Survey Model) : 3.8359 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5723 Biowin6 (MITI Non-Linear Model): 0.3727 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4600 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): 2.21E-005 Pa (1.66E-007 mm Hg) Log Koa (Koawin est ): 12.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 1.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.83 Mackay model : 0.916 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.9449 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.856 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.432E+004 Log Koc: 4.536 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.199E+000 L/mol-sec Kb Half-Life at pH 8: 2.508 days Kb Half-Life at pH 7: 25.080 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.273 (BCF = 1873) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 6.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.889E+006 hours (7.872E+004 days) Half-Life from Model Lake : 2.061E+007 hours (8.588E+005 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.0211 5.71 1000 Water 7.7 900 1000 Soil 67.5 1.8e+003 1000 Sediment 24.8 8.1e+003 0 Persistence Time: 2.22e+003 hr
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