Methyl [(4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetate
Cc1cc(=O)oc2c1c(cc3c2CCC(O3)(C)C)OCC(=O)OC
InChI=1S/C18H20O6/c1-10-7-14(19)23-17-11-5-6-18(2,3)24-12(11)8-13(16(10)17)22-9-15(20)21-4/h7-8H,5-6,9H2,1-4H3
QPNUBUUAGHTCEW-UHFFFAOYSA-N
CSID:21366775, http://www.chemspider.com/Chemical-Structure.21366775.html (accessed 05:03, Apr 20, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.44 (Adapted Stein & Brown method) Melting Pt (deg C): 181.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-008 (Modified Grain method) Subcooled liquid VP: 4.53E-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): 7.214 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1067 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.31E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.486E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -7.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0722 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3419 (weeks-months) Biowin4 (Primary Survey Model) : 3.7584 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8984 Biowin6 (MITI Non-Linear Model): 0.8369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4985 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): 6.04E-005 Pa (4.53E-007 mm Hg) Log Koa (Koawin est ): 11.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0497 Octanol/air (Koa) model: 0.0299 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.642 Mackay model : 0.799 Octanol/air (Koa) model: 0.705 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.6565 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.538 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 536.7 Log Koc: 2.730 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 = 2.041 (BCF = 109.9) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 7.31E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.46E+006 hours (6.084E+004 days) Half-Life from Model Lake : 1.593E+007 hours (6.637E+005 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 0.0114 0.701 1000 Water 13.9 900 1000 Soil 85 1.8e+003 1000 Sediment 1.16 8.1e+003 0 Persistence Time: 1.45e+003 hr
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