Try beta.chemspider
Methyl {4,8-dimethyl-7-[(3-methyl-2-buten-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetate
Cc1c2ccc(c(c2oc(=O)c1CC(=O)OC)C)OCC=C(C)C
InChI=1S/C19H22O5/c1-11(2)8-9-23-16-7-6-14-12(3)15(10-17(20)22-5)19(21)24-18(14)13(16)4/h6-8H,9-10H2,1-5H3
NTKUPZOCCYLBDE-UHFFFAOYSA-N
CSID:793484, http://www.chemspider.com/Chemical-Structure.793484.html (accessed 23:13, May 2, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.81 (Adapted Stein & Brown method) Melting Pt (deg C): 170.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-008 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 0.993 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.404 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 : 8.55E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.392E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -6.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1252 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6165 (weeks-months) Biowin4 (Primary Survey Model) : 3.8376 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7765 Biowin6 (MITI Non-Linear Model): 0.6716 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4553 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): 6.25E-005 Pa (4.69E-007 mm Hg) Log Koa (Koawin est ): 11.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.048 Octanol/air (Koa) model: 0.0267 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.634 Mackay model : 0.793 Octanol/air (Koa) model: 0.681 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.7085 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.814 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 131.725006 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.528 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2484 Log Koc: 3.395 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 = 2.828 (BCF = 673) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 8.55E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.245E+005 hours (5186 days) Half-Life from Model Lake : 1.358E+006 hours (5.658E+004 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.00703 0.185 1000 Water 14.6 900 1000 Soil 72.2 1.8e+003 1000 Sediment 13.2 8.1e+003 0 Persistence Time: 1.23e+003 hr
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