Try beta.chemspider
3-(5-Methoxy-2,9-dioxo-7a,9,10,10a-tetrahydro-2H-furo[3',2':4,5]furo[2,3-h]chromen-4-yl)propanoic acid
COc1cc2c(c3c1c(cc(=O)o3)CCC(=O)O)C4CC(=O)OC4O2
InChI=1S/C17H14O8/c1-22-9-6-10-15(8-5-13(21)25-17(8)23-10)16-14(9)7(2-3-11(18)19)4-12(20)24-16/h4,6,8,17H,2-3,5H2,1H3,(H,18,19)
SOGRHNDZGHUMHI-UHFFFAOYSA-N
CSID:304402, http://www.chemspider.com/Chemical-Structure.304402.html (accessed 22:46, Apr 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.44 (Adapted Stein & Brown method) Melting Pt (deg C): 240.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-012 (Modified Grain method) Subcooled liquid VP: 7.84E-010 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): 269.2 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.144E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -14.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3222 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8878 (weeks ) Biowin4 (Primary Survey Model) : 4.2773 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0771 Biowin6 (MITI Non-Linear Model): 0.9307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3641 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.05E-007 Pa (7.84E-010 mm Hg) Log Koa (Koawin est ): 16.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.7 Octanol/air (Koa) model: 3.76E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.7444 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.61 Log Koc: 1.335 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: 2.08 (estimated) Volatilization from Water: Henry LC: 1.92E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.675E+012 hours (2.364E+011 days) Half-Life from Model Lake : 6.191E+013 hours (2.579E+012 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 6.64e-006 0.69 1000 Water 21.9 360 1000 Soil 78 720 1000 Sediment 0.0848 3.24e+003 0 Persistence Time: 718 hr
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