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Methyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}propanoate
Cc1c2ccc(c(c2oc(=O)c1CC(=O)OC)C)OC(C)C(=O)OC
InChI=1S/C18H20O7/c1-9-12-6-7-14(24-11(3)17(20)23-5)10(2)16(12)25-18(21)13(9)8-15(19)22-4/h6-7,11H,8H2,1-5H3
KVXGSRHLAADWJU-UHFFFAOYSA-N
CSID:3031846, http://www.chemspider.com/Chemical-Structure.3031846.html (accessed 01:33, May 12, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.20 (Adapted Stein & Brown method) Melting Pt (deg C): 141.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.39E-008 (Modified Grain method) Subcooled liquid VP: 8.12E-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): 29.3 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.466 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.93E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.432E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -8.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2908 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7170 (weeks-months) Biowin4 (Primary Survey Model) : 4.0406 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9605 Biowin6 (MITI Non-Linear Model): 0.8895 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5089 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): 0.000108 Pa (8.12E-007 mm Hg) Log Koa (Koawin est ): 11.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0277 Octanol/air (Koa) model: 0.0543 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.5 Mackay model : 0.689 Octanol/air (Koa) model: 0.813 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.8925 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.863 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4302 Log Koc: 3.634 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 = 1.405 (BCF = 25.44) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 5.93E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.843E+007 hours (7.678E+005 days) Half-Life from Model Lake : 2.01E+008 hours (8.376E+006 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.000952 0.286 1000 Water 14.7 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.187 8.1e+003 0 Persistence Time: 1.64e+003 hr
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