Try beta.chemspider
Propyl 4-({7-[2-(allyloxy)-2-oxoethoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate
CCCOC(=O)c1ccc(cc1)Oc2c(oc3cc(ccc3c2=O)OCC(=O)OCC=C)C
InChI=1S/C25H24O8/c1-4-12-29-22(26)15-31-19-10-11-20-21(14-19)32-16(3)24(23(20)27)33-18-8-6-17(7-9-18)25(28)30-13-5-2/h4,6-11,14H,1,5,12-13,15H2,2-3H3
YBTNEZLXNPRBNB-UHFFFAOYSA-N
CSID:1518391, http://www.chemspider.com/Chemical-Structure.1518391.html (accessed 08:51, Apr 25, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.70 (Adapted Stein & Brown method) Melting Pt (deg C): 223.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-011 (Modified Grain method) Subcooled liquid VP: 3.81E-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): 0.09897 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028661 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 : 4.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.720E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -9.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2831 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2829 (weeks-months) Biowin4 (Primary Survey Model) : 3.8620 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0315 Biowin6 (MITI Non-Linear Model): 0.8630 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3782 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): 5.08E-007 Pa (3.81E-009 mm Hg) Log Koa (Koawin est ): 14.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.91 Octanol/air (Koa) model: 97.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.3508 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.381 Min Ozone Reaction: OVERALL Ozone Rate Constant = 29.637501 E-17 cm3/molecule-sec Half-Life = 0.039 Days (at 7E11 mol/cm3) Half-Life = 55.681 Min Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8665 Log Koc: 3.938 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.210E+001 L/mol-sec Kb Half-Life at pH 8: 15.914 hours Kb Half-Life at pH 7: 6.631 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.213 (BCF = 163.2) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 4.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.725E+008 hours (1.135E+007 days) Half-Life from Model Lake : 2.973E+009 hours (1.239E+008 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 0.00618 0.468 1000 Water 10.2 900 1000 Soil 72.1 1.8e+003 1000 Sediment 17.6 8.1e+003 0 Persistence Time: 1.76e+003 hr
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