Try beta.chemspider
Ethyl 7-(allyloxy)-4-oxo-8-propyl-4H-chromene-2-carboxylate
CCCc1c(ccc2c1oc(cc2=O)C(=O)OCC)OCC=C
InChI=1S/C18H20O5/c1-4-7-13-15(22-10-5-2)9-8-12-14(19)11-16(23-17(12)13)18(20)21-6-3/h5,8-9,11H,2,4,6-7,10H2,1,3H3
KXEKOLSVKJVLPW-UHFFFAOYSA-N
CSID:2055538, http://www.chemspider.com/Chemical-Structure.2055538.html (accessed 01:46, May 3, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.48 (Adapted Stein & Brown method) Melting Pt (deg C): 158.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method) Subcooled liquid VP: 3.11E-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): 2.143 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41938 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 : 1.72E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.583E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -7.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0964 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4267 (weeks-months) Biowin4 (Primary Survey Model) : 3.6838 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7575 Biowin6 (MITI Non-Linear Model): 0.7058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2842 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): 0.000415 Pa (3.11E-006 mm Hg) Log Koa (Koawin est ): 11.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00723 Octanol/air (Koa) model: 0.0681 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.207 Mackay model : 0.367 Octanol/air (Koa) model: 0.845 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.7693 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.075000 E-17 cm3/molecule-sec Half-Life = 0.552 Days (at 7E11 mol/cm3) Half-Life = 13.255 Hrs Fraction sorbed to airborne particulates (phi): 0.287 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 491.7 Log Koc: 2.692 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.762 (BCF = 57.8) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 1.72E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.054E+005 hours (2.523E+004 days) Half-Life from Model Lake : 6.605E+006 hours (2.752E+005 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.0114 0.964 1000 Water 12.1 900 1000 Soil 82.3 1.8e+003 1000 Sediment 5.61 8.1e+003 0 Persistence Time: 1.61e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight