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4,9-Dimethoxy-5-oxo-5H-furo[3,2-g]chromene-7-carboxylic acid
COc1c2ccoc2c(c3c1c(=O)cc(o3)C(=O)O)OC
InChI=1S/C14H10O7/c1-18-10-6-3-4-20-11(6)13(19-2)12-9(10)7(15)5-8(21-12)14(16)17/h3-5H,1-2H3,(H,16,17)
RQRSLXAHKHZWDY-UHFFFAOYSA-N
CSID:652749, http://www.chemspider.com/Chemical-Structure.652749.html (accessed 19:50, Apr 29, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.19 (Adapted Stein & Brown method) Melting Pt (deg C): 192.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.08E-009 (Modified Grain method) Subcooled liquid VP: 3.45E-007 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): 316.3 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.341E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -12.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0846 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7256 (weeks-months) Biowin4 (Primary Survey Model) : 4.0237 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7567 Biowin6 (MITI Non-Linear Model): 0.5965 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7415 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): 4.6E-005 Pa (3.45E-007 mm Hg) Log Koa (Koawin est ): 14.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0652 Octanol/air (Koa) model: 162 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.702 Mackay model : 0.839 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.8244 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.603 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): 0.771 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 49.83 Log Koc: 1.697 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 = 0.500 (BCF = 3.162) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 9.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.095E+011 hours (4.562E+009 days) Half-Life from Model Lake : 1.194E+012 hours (4.977E+010 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 3.32e-007 1.16 1000 Water 17.2 900 1000 Soil 82.7 1.8e+003 1000 Sediment 0.116 8.1e+003 0 Persistence Time: 1.61e+003 hr
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