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2-Methyl-2-propanyl [(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetate
Cc1cc2c(c(cc(=O)o2)C)c(c1)OCC(=O)OC(C)(C)C
InChI=1S/C17H20O5/c1-10-6-12(20-9-15(19)22-17(3,4)5)16-11(2)8-14(18)21-13(16)7-10/h6-8H,9H2,1-5H3
AJNMKEGHZNZZLG-UHFFFAOYSA-N
CSID:786633, http://www.chemspider.com/Chemical-Structure.786633.html (accessed 21:46, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.59 (Adapted Stein & Brown method) Melting Pt (deg C): 152.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-007 (Modified Grain method) Subcooled liquid VP: 3.27E-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): 9.93 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.318 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.654E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -5.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9537 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4619 (weeks-months) Biowin4 (Primary Survey Model) : 3.7217 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8722 Biowin6 (MITI Non-Linear Model): 0.8080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0951 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): 0.000436 Pa (3.27E-006 mm Hg) Log Koa (Koawin est ): 9.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00688 Octanol/air (Koa) model: 0.000834 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.199 Mackay model : 0.355 Octanol/air (Koa) model: 0.0625 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.3877 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.469 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.277 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 577.3 Log Koc: 2.761 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 = 2.065 (BCF = 116.2) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 2.8E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.648E+004 hours (1520 days) Half-Life from Model Lake : 3.981E+005 hours (1.659E+004 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.0436 1.2 1000 Water 16.8 900 1000 Soil 81.7 1.8e+003 1000 Sediment 1.51 8.1e+003 0 Persistence Time: 1.15e+003 hr
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