Try beta.chemspider
3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
c1cc2c(cc1C(=O)O)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O
InChI=1S/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)
NJYVEMPWNAYQQN-UHFFFAOYSA-N
CSID:110316, http://www.chemspider.com/Chemical-Structure.110316.html (accessed 19:25, May 21, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.81 (Adapted Stein & Brown method) Melting Pt (deg C): 265.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-016 (Modified Grain method) Subcooled liquid VP: 2.47E-013 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): 2.196 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9143 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.290E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -19.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0990 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4381 (weeks-months) Biowin4 (Primary Survey Model) : 3.5446 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7785 Biowin6 (MITI Non-Linear Model): 0.5824 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4199 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): 3.29E-011 Pa (2.47E-013 mm Hg) Log Koa (Koawin est ): 22.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11E+004 Octanol/air (Koa) model: 5.7E+009 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 = 200.8000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4.859E+004 Log Koc: 4.687 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: 3.23 (estimated) Volatilization from Water: Henry LC: 1.79E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.345E+017 hours (2.644E+016 days) Half-Life from Model Lake : 6.922E+018 hours (2.884E+017 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 8.91e-008 1.28 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.466 8.1e+003 0 Persistence Time: 1.81e+003 hr
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