Try beta.chemspider
2-(1,3-Benzodioxol-5-yl)-2-oxoethyl 4-oxo-4H-chromene-2-carboxylate
O=C1\C=C(/Oc2ccccc12)C(=O)OCC(=O)c3ccc4OCOc4c3
InChI=1S/C19H12O7/c20-13-8-18(26-15-4-2-1-3-12(13)15)19(22)23-9-14(21)11-5-6-16-17(7-11)25-10-24-16/h1-8H,9-10H2
OAUWKUWMUCWGOH-UHFFFAOYSA-N
CSID:6274516, http://www.chemspider.com/Chemical-Structure.6274516.html (accessed 05:16, Apr 27, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.91 (Adapted Stein & Brown method) Melting Pt (deg C): 207.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-010 (Modified Grain method) Subcooled liquid VP: 4.94E-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): 72.75 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6675 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.619E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -12.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1634 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3415 (weeks-months) Biowin4 (Primary Survey Model) : 3.7553 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9618 Biowin6 (MITI Non-Linear Model): 0.8778 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0774 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): 6.59E-006 Pa (4.94E-008 mm Hg) Log Koa (Koawin est ): 14.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.455 Octanol/air (Koa) model: 111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.5134 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.541 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 173.8 Log Koc: 2.240 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.231E-002 L/mol-sec Kb Half-Life at pH 8: 248.303 days Kb Half-Life at pH 7: 6.798 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.188 (BCF = 1.541) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 9.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.172E+011 hours (4.882E+009 days) Half-Life from Model Lake : 1.278E+012 hours (5.325E+010 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 2.13e-006 4.37 1000 Water 19.1 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 1.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight