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2-(4-Ethoxybenzylidene)-1H-indene-1,3(2H)-dione
CCOc1ccc(cc1)C=C2C(=O)c3ccccc3C2=O
InChI=1S/C18H14O3/c1-2-21-13-9-7-12(8-10-13)11-16-17(19)14-5-3-4-6-15(14)18(16)20/h3-11H,2H2,1H3
FVHKQLAQQMARJA-UHFFFAOYSA-N
CSID:538299, http://www.chemspider.com/Chemical-Structure.538299.html (accessed 10:21, May 13, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.67 (Adapted Stein & Brown method) Melting Pt (deg C): 165.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.48E-008 (Modified Grain method) Subcooled liquid VP: 2.07E-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): 6.327 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44692 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.92E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.329E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -9.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7606 Biowin2 (Non-Linear Model) : 0.5984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4811 (weeks-months) Biowin4 (Primary Survey Model) : 3.4789 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4366 Biowin6 (MITI Non-Linear Model): 0.2534 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6602 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): 0.000276 Pa (2.07E-006 mm Hg) Log Koa (Koawin est ): 13.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0109 Octanol/air (Koa) model: 8.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.282 Mackay model : 0.465 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.7850 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.397 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 812.6 Log Koc: 2.910 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 = 1.538 (BCF = 34.48) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 6.92E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.411E+008 hours (5.881E+006 days) Half-Life from Model Lake : 1.54E+009 hours (6.416E+007 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 7.47e-005 4.47 1000 Water 10.9 900 1000 Soil 86.5 1.8e+003 1000 Sediment 2.58 8.1e+003 0 Persistence Time: 1.89e+003 hr
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