Try beta.chemspider
2-(3,6-Dihydroxy-9H-xanthen-9-yl)benzoic acid
c1ccc(c(c1)C2c3ccc(cc3Oc4c2ccc(c4)O)O)C(=O)O
InChI=1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)
MURGITYSBWUQTI-UHFFFAOYSA-N
CSID:61512, http://www.chemspider.com/Chemical-Structure.61512.html (accessed 12:50, Apr 25, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.15 (Adapted Stein & Brown method) Melting Pt (deg C): 228.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-012 (Modified Grain method) MP (exp database): 126 deg C Subcooled liquid VP: 5.7E-011 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): 0.5464 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.38E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.509E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -16.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1834 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5280 (weeks-months) Biowin4 (Primary Survey Model) : 3.4611 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4906 Biowin6 (MITI Non-Linear Model): 0.2854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4055 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): 7.6E-009 Pa (5.7E-011 mm Hg) Log Koa (Koawin est ): 20.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 395 Octanol/air (Koa) model: 1.24E+008 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 = 202.7400 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 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 : 1.884E+005 Log Koc: 5.275 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: 4.24 (estimated) Volatilization from Water: Henry LC: 8.38E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.277E+015 hours (5.323E+013 days) Half-Life from Model Lake : 1.394E+016 hours (5.807E+014 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 9.26e-009 1.27 1000 Water 10.6 900 1000 Soil 85.1 1.8e+003 1000 Sediment 4.36 8.1e+003 0 Persistence Time: 1.93e+003 hr
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