Try beta.chemspider
- Double-bond stereo
2-Methyl-2-propanyl {[(2Z)-2-(2H-chromen-3-ylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\C3=Cc4ccccc4OC3)/C2=O
InChI=1S/C24H22O6/c1-24(2,3)30-22(25)14-27-17-8-9-18-20(12-17)29-21(23(18)26)11-15-10-16-6-4-5-7-19(16)28-13-15/h4-12H,13-14H2,1-3H3/b21-11-
JEVJGLZZICBGDE-NHDPSOOVSA-N
CSID:1402268, http://www.chemspider.com/Chemical-Structure.1402268.html (accessed 08:50, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.12 (Adapted Stein & Brown method) Melting Pt (deg C): 216.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-010 (Modified Grain method) Subcooled liquid VP: 1.71E-008 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): 0.3392 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5023 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.460E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -8.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0117 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1311 (months ) Biowin4 (Primary Survey Model) : 3.3723 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3644 Biowin6 (MITI Non-Linear Model): 0.0442 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1367 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): 2.28E-006 Pa (1.71E-008 mm Hg) Log Koa (Koawin est ): 12.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32 Octanol/air (Koa) model: 1.91 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.991 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 325.4564 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.662 Min Ozone Reaction: OVERALL Ozone Rate Constant = 67.405006 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.482 Min Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 187 Log Koc: 2.272 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.213E-001 L/mol-sec Kb Half-Life at pH 8: 9.767 days Kb Half-Life at pH 7: 97.675 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.831 (BCF = 676.9) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 1.22E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.675E+006 hours (4.031E+005 days) Half-Life from Model Lake : 1.055E+008 hours (4.398E+006 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.00582 0.269 1000 Water 10.8 1.44e+003 1000 Soil 76 2.88e+003 1000 Sediment 13.2 1.3e+004 0 Persistence Time: 1.99e+003 hr
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