- Double-bond stereo
Methyl 3,5-dimethoxy-2-({5-methoxy-4-oxo-6-[(1E)-1-propen-1-yl]-4H-pyran-3-yl}carbonyl)benzoate
C/C=C/c1c(c(=O)c(co1)C(=O)c2c(cc(cc2OC)OC)C(=O)OC)OC
InChI=1S/C20H20O8/c1-6-7-14-19(26-4)18(22)13(10-28-14)17(21)16-12(20(23)27-5)8-11(24-2)9-15(16)25-3/h6-10H,1-5H3/b7-6+
WGLRJONCGNNMKL-VOTSOKGWSA-N
CSID:8723692, http://www.chemspider.com/Chemical-Structure.8723692.html (accessed 21:11, Apr 19, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.57 (Adapted Stein & Brown method) Melting Pt (deg C): 209.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-010 (Modified Grain method) Subcooled liquid VP: 3.99E-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): 53.44 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9319.5 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 : 8.30E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.188E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -12.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3196 Biowin2 (Non-Linear Model) : 0.1551 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3026 (weeks-months) Biowin4 (Primary Survey Model) : 3.6067 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5664 Biowin6 (MITI Non-Linear Model): 0.1520 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7436 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): 5.32E-006 Pa (3.99E-008 mm Hg) Log Koa (Koawin est ): 14.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.564 Octanol/air (Koa) model: 99.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.6044 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.715 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 26.500000 E-17 cm3/molecule-sec Half-Life = 0.043 Days (at 7E11 mol/cm3) Half-Life = 1.038 Hrs Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.276E-001 L/mol-sec Kb Half-Life at pH 8: 62.876 days Kb Half-Life at pH 7: 1.721 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.110 (BCF = 1.288) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 8.3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.39E+011 hours (5.792E+009 days) Half-Life from Model Lake : 1.517E+012 hours (6.319E+010 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 2.41e-006 0.601 1000 Water 20.6 900 1000 Soil 79.3 1.8e+003 1000 Sediment 0.0951 8.1e+003 0 Persistence Time: 1.49e+003 hr
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