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Ethyl 3-[7-(2-isopropoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]propanoate
CCOC(=O)CCc1c(c2ccc(cc2oc1=O)OCC(=O)OC(C)C)C
InChI=1S/C20H24O7/c1-5-24-18(21)9-8-16-13(4)15-7-6-14(10-17(15)27-20(16)23)25-11-19(22)26-12(2)3/h6-7,10,12H,5,8-9,11H2,1-4H3
VNJWUIJOBWTVTM-UHFFFAOYSA-N
CSID:1086370, http://www.chemspider.com/Chemical-Structure.1086370.html (accessed 22:10, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.42 (Adapted Stein & Brown method) Melting Pt (deg C): 153.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-008 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 3.202 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7024 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.640E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -8.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2228 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7299 (weeks-months) Biowin4 (Primary Survey Model) : 4.0687 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9920 Biowin6 (MITI Non-Linear Model): 0.9150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8632 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): 2.87E-005 Pa (2.15E-007 mm Hg) Log Koa (Koawin est ): 11.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 0.218 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.791 Mackay model : 0.893 Octanol/air (Koa) model: 0.946 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.8581 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.891 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): 0.842 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.495E+004 Log Koc: 4.175 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 = 2.119 (BCF = 131.4) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 1.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.015E+006 hours (3.756E+005 days) Half-Life from Model Lake : 9.835E+007 hours (4.098E+006 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.00367 0.287 1000 Water 13.2 900 1000 Soil 85.4 1.8e+003 1000 Sediment 1.4 8.1e+003 0 Persistence Time: 1.53e+003 hr
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