Methyl {4,8-dimethyl-7-[(2-methyl-2-propen-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetate
Cc1c2ccc(c(c2oc(=O)c1CC(=O)OC)C)OCC(=C)C
InChI=1S/C18H20O5/c1-10(2)9-22-15-7-6-13-11(3)14(8-16(19)21-5)18(20)23-17(13)12(15)4/h6-7H,1,8-9H2,2-5H3
NBABXPOMTZGRIX-UHFFFAOYSA-N
CSID:793600, http://www.chemspider.com/Chemical-Structure.793600.html (accessed 19:21, Mar 28, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.76 (Adapted Stein & Brown method) Melting Pt (deg C): 161.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-008 (Modified Grain method) Subcooled liquid VP: 1.17E-006 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): 2.707 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1653 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 : 5.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.120E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -6.651 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.821 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1319 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6475 (weeks-months) Biowin4 (Primary Survey Model) : 3.8578 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8240 Biowin6 (MITI Non-Linear Model): 0.7558 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4614 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): 0.000156 Pa (1.17E-006 mm Hg) Log Koa (Koawin est ): 10.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0192 Octanol/air (Koa) model: 0.0163 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.41 Mackay model : 0.606 Octanol/air (Koa) model: 0.565 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.0725 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.051 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): 0.508 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1347 Log Koc: 3.129 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 = 2.510 (BCF = 323.9) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 5.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.907E+005 hours (7947 days) Half-Life from Model Lake : 2.081E+006 hours (8.67E+004 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.00984 0.267 1000 Water 15.8 900 1000 Soil 78.6 1.8e+003 1000 Sediment 5.54 8.1e+003 0 Persistence Time: 1.18e+003 hr
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