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Methyl {7-[2-(allyloxy)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate
Cc1c2ccc(cc2oc(=O)c1CC(=O)OC)OCC(=O)OCC=C
InChI=1S/C18H18O7/c1-4-7-23-17(20)10-24-12-5-6-13-11(2)14(9-16(19)22-3)18(21)25-15(13)8-12/h4-6,8H,1,7,9-10H2,2-3H3
MKZJUMIEZRETGL-UHFFFAOYSA-N
CSID:1384046, http://www.chemspider.com/Chemical-Structure.1384046.html (accessed 06:31, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.34 (Adapted Stein & Brown method) Melting Pt (deg C): 143.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-008 (Modified Grain method) Subcooled liquid VP: 5.72E-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): 38.08 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.205 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.32E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.308E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -8.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2371 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7963 (weeks ) Biowin4 (Primary Survey Model) : 4.1121 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1005 Biowin6 (MITI Non-Linear Model): 0.9508 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9416 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.63E-005 Pa (5.72E-007 mm Hg) Log Koa (Koawin est ): 11.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0393 Octanol/air (Koa) model: 0.0471 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.587 Mackay model : 0.759 Octanol/air (Koa) model: 0.79 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.5544 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.433 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 89.924995 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.351 Min Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5244 Log Koc: 3.720 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 = 1.314 (BCF = 20.6) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 5.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.048E+007 hours (8.534E+005 days) Half-Life from Model Lake : 2.234E+008 hours (9.31E+006 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.00235 0.276 1000 Water 18.8 360 1000 Soil 81.1 720 1000 Sediment 0.159 3.24e+003 0 Persistence Time: 720 hr
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