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4-Methyl-7,8-bis[(3-methyl-2-buten-1-yl)oxy]-2H-chromen-2-one
Cc1cc(=O)oc2c1ccc(c2OCC=C(C)C)OCC=C(C)C
InChI=1S/C20H24O4/c1-13(2)8-10-22-17-7-6-16-15(5)12-18(21)24-19(16)20(17)23-11-9-14(3)4/h6-9,12H,10-11H2,1-5H3
AYSWDXURFBMSBB-UHFFFAOYSA-N
CSID:844064, http://www.chemspider.com/Chemical-Structure.844064.html (accessed 10:03, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.69 (Adapted Stein & Brown method) Melting Pt (deg C): 163.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-008 (Modified Grain method) Subcooled liquid VP: 5E-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): 0.2407 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10909 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.357E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -4.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0292 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4974 (weeks-months) Biowin4 (Primary Survey Model) : 3.7571 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6052 Biowin6 (MITI Non-Linear Model): 0.3585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6067 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): 6.67E-005 Pa (5E-007 mm Hg) Log Koa (Koawin est ): 10.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.045 Octanol/air (Koa) model: 0.00317 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.619 Mackay model : 0.783 Octanol/air (Koa) model: 0.202 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.3258 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.548 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 99.650002 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 16.560 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.701 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.2E+004 Log Koc: 4.079 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 = 3.394 (BCF = 2475) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 3.96E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2681 hours (111.7 days) Half-Life from Model Lake : 2.94E+004 hours (1225 days) Removal In Wastewater Treatment: Total removal: 85.55 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.81 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 0.00624 0.22 1000 Water 8.81 900 1000 Soil 51.7 1.8e+003 1000 Sediment 39.5 8.1e+003 0 Persistence Time: 1.69e+003 hr
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