Try beta.chemspider
2',7'-Dichloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
c1cc2c(cc1C(=O)O)C(=O)OC23c4cc(c(cc4Oc5c3cc(c(c5)O)Cl)O)Cl
InChI=1S/C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-2-1-8(19(26)27)3-9(10)20(28)30-21/h1-7,24-25H,(H,26,27)
JGZVUTYDEVUNMK-UHFFFAOYSA-N
CSID:117014, http://www.chemspider.com/Chemical-Structure.117014.html (accessed 16:05, May 4, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.20 (Adapted Stein & Brown method) Melting Pt (deg C): 282.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-017 (Modified Grain method) Subcooled liquid VP: 1.78E-014 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): 0.06492 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14248 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 : 9.85E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.256E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -19.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7014 Biowin2 (Non-Linear Model) : 0.8176 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8727 (months ) Biowin4 (Primary Survey Model) : 3.1145 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5695 Biowin6 (MITI Non-Linear Model): 0.0883 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1938 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): 2.37E-012 Pa (1.78E-014 mm Hg) Log Koa (Koawin est ): 23.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+006 Octanol/air (Koa) model: 2.02E+011 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 = 46.8803 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.738 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 : 1.328E+005 Log Koc: 5.123 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: 4.52 (estimated) Volatilization from Water: Henry LC: 9.85E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.254E+018 hours (5.226E+016 days) Half-Life from Model Lake : 1.368E+019 hours (5.701E+017 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 4.4e-007 5.48 1000 Water 7.63 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 7.89 1.3e+004 0 Persistence Time: 3.1e+003 hr
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