Try beta.chemspider
Isopropyl {[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate
Cc1c(ccc2c1oc(=O)cc2c3ccc(cc3)OC)OCC(=O)OC(C)C
InChI=1S/C22H22O6/c1-13(2)27-21(24)12-26-19-10-9-17-18(11-20(23)28-22(17)14(19)3)15-5-7-16(25-4)8-6-15/h5-11,13H,12H2,1-4H3
XJVVCGHINNUCIR-UHFFFAOYSA-N
CSID:1110643, http://www.chemspider.com/Chemical-Structure.1110643.html (accessed 23:29, Jun 3, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.79 (Adapted Stein & Brown method) Melting Pt (deg C): 209.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-010 (Modified Grain method) Subcooled liquid VP: 1.96E-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): 3.104 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41664 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.502E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -8.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2323 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4434 (weeks-months) Biowin4 (Primary Survey Model) : 3.8396 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7493 Biowin6 (MITI Non-Linear Model): 0.6149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1394 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): 2.61E-006 Pa (1.96E-008 mm Hg) Log Koa (Koawin est ): 12.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15 Octanol/air (Koa) model: 0.718 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.3625 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.558 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6855 Log Koc: 3.836 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 = 2.097 (BCF = 125.1) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 3.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.207E+007 hours (1.336E+006 days) Half-Life from Model Lake : 3.499E+008 hours (1.458E+007 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.0112 0.808 1000 Water 13.4 900 1000 Soil 85.2 1.8e+003 1000 Sediment 1.32 8.1e+003 0 Persistence Time: 1.51e+003 hr
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