Try beta.chemspider
5-{[(4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]methyl}-2-furoic acid
c1cc2c(cc1OCc3ccc(o3)C(=O)O)oc(=O)c4c2CCC4
InChI=1S/C18H14O6/c19-17(20)15-7-5-11(23-15)9-22-10-4-6-13-12-2-1-3-14(12)18(21)24-16(13)8-10/h4-8H,1-3,9H2,(H,19,20)
YDSZVOWSROECBP-UHFFFAOYSA-N
CSID:1392497, http://www.chemspider.com/Chemical-Structure.1392497.html (accessed 17:38, May 23, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.38 (Adapted Stein & Brown method) Melting Pt (deg C): 215.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-010 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 9.993 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.58E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.562E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -10.407 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.847 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0751 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6480 (weeks-months) Biowin4 (Primary Survey Model) : 3.6908 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7019 Biowin6 (MITI Non-Linear Model): 0.6236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6070 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): 2.52E-006 Pa (1.89E-008 mm Hg) Log Koa (Koawin est ): 13.847 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19 Octanol/air (Koa) model: 17.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.7057 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.726 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 828.8 Log Koc: 2.918 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: 3.44 (estimated) Volatilization from Water: Henry LC: 9.58E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.104E+009 hours (4.6E+007 days) Half-Life from Model Lake : 1.204E+010 hours (5.018E+008 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.000341 0.0254 1000 Water 13.6 900 1000 Soil 85.5 1.8e+003 1000 Sediment 0.857 8.1e+003 0 Persistence Time: 1.5e+003 hr
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