Try beta.chemspider
3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5,6-dicarboxylic acid
c1cc2c(cc1O)Oc3cc(ccc3C24c5cc(c(cc5C(=O)O4)C(=O)O)C(=O)O)O
InChI=1S/C22H12O9/c23-9-1-3-14-17(5-9)30-18-6-10(24)2-4-15(18)22(14)16-8-12(20(27)28)11(19(25)26)7-13(16)21(29)31-22/h1-8,23-24H,(H,25,26)(H,27,28)
YMYNYVDHGPDOCK-UHFFFAOYSA-N
CSID:103187, http://www.chemspider.com/Chemical-Structure.103187.html (accessed 04:28, Apr 26, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.24 (Adapted Stein & Brown method) Melting Pt (deg C): 303.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.52E-019 (Modified Grain method) Subcooled liquid VP: 7.23E-016 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): 5.697 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.621 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 : 3.61E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.359E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -23.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2549 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4288 (weeks-months) Biowin4 (Primary Survey Model) : 3.4888 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0164 Biowin6 (MITI Non-Linear Model): 0.8001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7809 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): 9.64E-014 Pa (7.23E-016 mm Hg) Log Koa (Koawin est ): 26.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.11E+007 Octanol/air (Koa) model: 4.48E+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 = 201.3200 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 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 : 2.45E+005 Log Koc: 5.389 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: 2.43 (estimated) Volatilization from Water: Henry LC: 3.61E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.325E+022 hours (1.385E+021 days) Half-Life from Model Lake : 3.627E+023 hours (1.511E+022 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 8.66e-010 1.28 1000 Water 16.8 900 1000 Soil 83.1 1.8e+003 1000 Sediment 0.121 8.1e+003 0 Persistence Time: 1.62e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight