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2-(3,4-Dimethoxybenzylidene)-1H-indene-1,3(2H)-dione
COc1ccc(cc1OC)C=C2C(=O)c3ccccc3C2=O
InChI=1S/C18H14O4/c1-21-15-8-7-11(10-16(15)22-2)9-14-17(19)12-5-3-4-6-13(12)18(14)20/h3-10H,1-2H3
OVHSLRSKIAKFOH-UHFFFAOYSA-N
CSID:544016, http://www.chemspider.com/Chemical-Structure.544016.html (accessed 14:47, Jun 16, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.72 (Adapted Stein & Brown method) Melting Pt (deg C): 177.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-008 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 31.67 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.76583 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 : 3.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.314E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -10.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8849 Biowin2 (Non-Linear Model) : 0.9183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3876 (weeks-months) Biowin4 (Primary Survey Model) : 3.5329 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5270 Biowin6 (MITI Non-Linear Model): 0.3208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4923 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): 0.00014 Pa (1.05E-006 mm Hg) Log Koa (Koawin est ): 13.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0214 Octanol/air (Koa) model: 22.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.436 Mackay model : 0.632 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.5417 E-12 cm3/molecule-sec Half-Life = 0.350 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.203 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): 0.534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 320.1 Log Koc: 2.505 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 = 0.824 (BCF = 6.664) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 3.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.251E+009 hours (1.354E+008 days) Half-Life from Model Lake : 3.546E+010 hours (1.478E+009 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 4.77e-006 5.12 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.335 8.1e+003 0 Persistence Time: 1.79e+003 hr
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