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3,4-Dimethyl-2-oxo-2H-chromene-5,7-diyl diacetate
Cc1c(c(=O)oc2c1c(cc(c2)OC(=O)C)OC(=O)C)C
InChI=1S/C15H14O6/c1-7-8(2)15(18)21-13-6-11(19-9(3)16)5-12(14(7)13)20-10(4)17/h5-6H,1-4H3
PCXXKNJNYMRQJC-UHFFFAOYSA-N
CSID:844077, http://www.chemspider.com/Chemical-Structure.844077.html (accessed 13:02, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.33 (Adapted Stein & Brown method) Melting Pt (deg C): 109.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-006 (Modified Grain method) Subcooled liquid VP: 7.72E-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): 106.4 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 392.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.092E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -6.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1319 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9783 (weeks ) Biowin4 (Primary Survey Model) : 4.1158 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8979 Biowin6 (MITI Non-Linear Model): 0.8584 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8425 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00103 Pa (7.72E-006 mm Hg) Log Koa (Koawin est ): 9.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00291 Octanol/air (Koa) model: 0.000735 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0952 Mackay model : 0.189 Octanol/air (Koa) model: 0.0555 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.8673 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.141 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1627 Log Koc: 3.211 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 = 1.210 (BCF = 16.23) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 2.47E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.038E+005 hours (1.683E+004 days) Half-Life from Model Lake : 4.406E+006 hours (1.836E+005 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 0.0194 0.295 1000 Water 24.1 360 1000 Soil 75.7 720 1000 Sediment 0.163 3.24e+003 0 Persistence Time: 529 hr
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