Try beta.chemspider
Methyl 2-{5-[3-(6-methyl-2,4-dioxo-3,4-dihydro-2H-pyran-3-yl)-3-oxo-1-propen-1-yl]-2-furyl}benzoate
CC1=CC(=O)C(C(=O)O1)C(=O)C=Cc2ccc(o2)c3ccccc3C(=O)OC
InChI=1S/C21H16O7/c1-12-11-17(23)19(21(25)27-12)16(22)9-7-13-8-10-18(28-13)14-5-3-4-6-15(14)20(24)26-2/h3-11,19H,1-2H3
LTSDOBZYWQZYQB-UHFFFAOYSA-N
CSID:4013463, http://www.chemspider.com/Chemical-Structure.4013463.html (accessed 04:13, Jun 1, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.96 (Adapted Stein & Brown method) Melting Pt (deg C): 236.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.7E-012 (Modified Grain method) Subcooled liquid VP: 1.3E-009 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): 1.495 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7397 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.243E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -13.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9285 Biowin2 (Non-Linear Model) : 0.9923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5941 (weeks-months) Biowin4 (Primary Survey Model) : 3.7125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5847 Biowin6 (MITI Non-Linear Model): 0.2351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5168 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): 1.73E-007 Pa (1.3E-009 mm Hg) Log Koa (Koawin est ): 17.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.3 Octanol/air (Koa) model: 3.11E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.8979 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 203.7379 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.652 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.630 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.187500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec [Trans-] Half-Life = 12.573 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.495 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 432.3 Log Koc: 2.636 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.395 (BCF = 248.2) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 2.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.653E+011 hours (2.355E+010 days) Half-Life from Model Lake : 6.167E+012 hours (2.569E+011 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 1.57e-005 1.18 1000 Water 10.9 900 1000 Soil 86.4 1.8e+003 1000 Sediment 2.7 8.1e+003 0 Persistence Time: 1.89e+003 hr
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