Try beta.chemspider
Methyl [7-(3,3-dimethyl-2-oxobutoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]acetate
Cc1c2ccc(c(c2oc(=O)c1CC(=O)OC)C)OCC(=O)C(C)(C)C
InChI=1S/C20H24O6/c1-11-13-7-8-15(25-10-16(21)20(3,4)5)12(2)18(13)26-19(23)14(11)9-17(22)24-6/h7-8H,9-10H2,1-6H3
ICTYKJOCFBMTGR-UHFFFAOYSA-N
CSID:1493826, http://www.chemspider.com/Chemical-Structure.1493826.html (accessed 09:43, May 13, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.67 (Adapted Stein & Brown method) Melting Pt (deg C): 190.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-009 (Modified Grain method) Subcooled liquid VP: 1.78E-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): 68.72 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 620.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.243E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -7.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3999 Biowin2 (Non-Linear Model) : 0.6093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4399 (weeks-months) Biowin4 (Primary Survey Model) : 3.6003 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6279 Biowin6 (MITI Non-Linear Model): 0.3039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3761 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): 2.37E-005 Pa (1.78E-007 mm Hg) Log Koa (Koawin est ): 9.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.126 Octanol/air (Koa) model: 0.000428 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.82 Mackay model : 0.91 Octanol/air (Koa) model: 0.0331 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 326.0787 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.617 Min Ozone Reaction: OVERALL Ozone Rate Constant = 60.547501 E-17 cm3/molecule-sec Half-Life = 0.019 Days (at 7E11 mol/cm3) Half-Life = 27.255 Min Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.68 Log Koc: 1.687 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 = 1.006 (BCF = 10.14) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 2.33E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.77E+005 hours (1.988E+004 days) Half-Life from Model Lake : 5.204E+006 hours (2.168E+005 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 0.014 0.288 1000 Water 25.9 900 1000 Soil 74 1.8e+003 1000 Sediment 0.134 8.1e+003 0 Persistence Time: 926 hr
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