ethyl [4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl] carbonate
CCOC(=O)Oc1ccc2c(c1)occ(c2=O)Oc3cc(cc(c3C)C)C
InChI=1S/C21H20O6/c1-5-24-21(23)26-15-6-7-16-18(10-15)25-11-19(20(16)22)27-17-9-12(2)8-13(3)14(17)4/h6-11H,5H2,1-4H3
XDVCRHUERMCAHU-UHFFFAOYSA-N
CSID:1008147, http://www.chemspider.com/Chemical-Structure.1008147.html (accessed 04:36, Apr 20, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.69 (Adapted Stein & Brown method) Melting Pt (deg C): 194.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.86E-010 (Modified Grain method) Subcooled liquid VP: 5.3E-008 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): 0.5305 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046295 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.095E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -6.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0068 Biowin2 (Non-Linear Model) : 0.9721 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0218 (months ) Biowin4 (Primary Survey Model) : 3.2427 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3459 Biowin6 (MITI Non-Linear Model): 0.0672 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9193 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): 7.07E-006 Pa (5.3E-008 mm Hg) Log Koa (Koawin est ): 10.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.425 Octanol/air (Koa) model: 0.0172 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.939 Mackay model : 0.971 Octanol/air (Koa) model: 0.579 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.3571 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.552 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5499 Log Koc: 3.740 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 = 2.027 (BCF = 106.3) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 1.49E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.542E+004 hours (3143 days) Half-Life from Model Lake : 8.229E+005 hours (3.429E+004 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.022 0.94 1000 Water 11 1.44e+003 1000 Soil 74.3 2.88e+003 1000 Sediment 14.6 1.3e+004 0 Persistence Time: 1.93e+003 hr
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