Try beta.chemspider
5-{3-[(2-Carboxy-4-oxo-4H-chromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid
c1cc2c(c(c1)OCC(COc3ccc4c(c3)c(=O)cc(o4)C(=O)O)O)c(=O)cc(o2)C(=O)O
InChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
FSINDHDHRQZTPH-UHFFFAOYSA-N
CSID:25758, http://www.chemspider.com/Chemical-Structure.25758.html (accessed 13:04, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.55 (Adapted Stein & Brown method) Melting Pt (deg C): 308.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-020 (Modified Grain method) Subcooled liquid VP: 6.21E-017 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): 433.9 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.653 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 : 2.19E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.838E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -25.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3700 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7759 (weeks ) Biowin4 (Primary Survey Model) : 4.3366 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9684 Biowin6 (MITI Non-Linear Model): 0.6840 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4372 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): 8.28E-015 Pa (6.21E-017 mm Hg) Log Koa (Koawin est ): 26.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E+008 Octanol/air (Koa) model: 9.73E+013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.4971 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.750000 E-17 cm3/molecule-sec Half-Life = 0.655 Days (at 7E11 mol/cm3) Half-Life = 15.717 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 157.5 Log Koc: 2.197 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: 1.55 (estimated) Volatilization from Water: Henry LC: 2.19E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.786E+023 hours (2.411E+022 days) Half-Life from Model Lake : 6.312E+024 hours (2.63E+023 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 1.56e-009 0.996 1000 Water 28.5 360 1000 Soil 71.5 720 1000 Sediment 0.0695 3.24e+003 0 Persistence Time: 658 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight