Try beta.chemspider
2,2'-[(6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]diacetic acid
c1c(cc(c2c1oc(=O)c3c2CCCC3)OCC(=O)O)OCC(=O)O
InChI=1S/C17H16O8/c18-14(19)7-23-9-5-12(24-8-15(20)21)16-10-3-1-2-4-11(10)17(22)25-13(16)6-9/h5-6H,1-4,7-8H2,(H,18,19)(H,20,21)
DSAVUSBSPAOMAJ-UHFFFAOYSA-N
CSID:1553676, http://www.chemspider.com/Chemical-Structure.1553676.html (accessed 12:47, May 11, 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) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.14 (Adapted Stein & Brown method) Melting Pt (deg C): 241.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-012 (Modified Grain method) Subcooled liquid VP: 7.52E-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): 1433 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 146.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.103E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.22 (KowWin est) Log Kaw used: -14.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1651 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1826 (weeks ) Biowin4 (Primary Survey Model) : 4.4995 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9666 Biowin6 (MITI Non-Linear Model): 0.8672 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1186 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): 1E-007 Pa (7.52E-010 mm Hg) Log Koa (Koawin est ): 15.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.9 Octanol/air (Koa) model: 773 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 = 324.7098 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.717 Min 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 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 : 285.2 Log Koc: 2.455 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: 1.22 (estimated) Volatilization from Water: Henry LC: 1.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.47E+012 hours (3.529E+011 days) Half-Life from Model Lake : 9.241E+013 hours (3.85E+012 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 5.34e-006 0.025 1000 Water 32.5 360 1000 Soil 67.4 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 624 hr
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