Try beta.chemspider
Isopropyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
Cc1c2c(oc1C(=O)OC(C)C)CC(CC2=O)c3ccc(c(c3)OC)OC
InChI=1S/C21H24O6/c1-11(2)26-21(23)20-12(3)19-15(22)8-14(10-18(19)27-20)13-6-7-16(24-4)17(9-13)25-5/h6-7,9,11,14H,8,10H2,1-5H3
XRWABBIJVLQRJA-UHFFFAOYSA-N
CSID:4023108, http://www.chemspider.com/Chemical-Structure.4023108.html (accessed 19:46, Apr 26, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.86 (Adapted Stein & Brown method) Melting Pt (deg C): 194.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-009 (Modified Grain method) Subcooled liquid VP: 2.64E-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): 3.764 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.715E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -8.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7224 Biowin2 (Non-Linear Model) : 0.9522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2941 (weeks-months) Biowin4 (Primary Survey Model) : 3.5931 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4633 Biowin6 (MITI Non-Linear Model): 0.2117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4566 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): 3.52E-005 Pa (2.64E-007 mm Hg) Log Koa (Koawin est ): 12.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0852 Octanol/air (Koa) model: 0.399 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.755 Mackay model : 0.872 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.5560 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.723 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 148.4 Log Koc: 2.171 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.077 (BCF = 119.4) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 6.13E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.843E+007 hours (7.68E+005 days) Half-Life from Model Lake : 2.011E+008 hours (8.378E+006 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.00231 1.29 1000 Water 11.7 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.1 8.1e+003 0 Persistence Time: 1.8e+003 hr
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