2-(3,4,5,6-Tetrahydroxy-9H-xanthen-9-yl)benzoic acid
c1ccc(c(c1)C2c3ccc(c(c3Oc4c2ccc(c4O)O)O)O)C(=O)O
InChI=1S/C20H14O7/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(22)17(24)19(12)27-18(11)16(13)23/h1-8,15,21-24H,(H,25,26)
OKISBDHRUPZLOC-UHFFFAOYSA-N
CSID:166165, http://www.chemspider.com/Chemical-Structure.166165.html (accessed 16:10, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.82 (Adapted Stein & Brown method) Melting Pt (deg C): 261.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-015 (Modified Grain method) Subcooled liquid VP: 4.62E-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): 2.314 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7917 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.08E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.520E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -24.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3998 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5700 (weeks-months) Biowin4 (Primary Survey Model) : 3.4943 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5074 Biowin6 (MITI Non-Linear Model): 0.2488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7578 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): 6.16E-011 Pa (4.62E-013 mm Hg) Log Koa (Koawin est ): 27.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87E+004 Octanol/air (Koa) model: 1.26E+015 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 = 144.0774 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.891 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 : 5.365E+005 Log Koc: 5.730 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: 3.28 (estimated) Volatilization from Water: Henry LC: 9.08E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.234E+023 hours (5.142E+021 days) Half-Life from Model Lake : 1.346E+024 hours (5.61E+022 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 2.34e-013 1.78 1000 Water 12 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.519 8.1e+003 0 Persistence Time: 1.82e+003 hr
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