Try beta.chemspider
5-Hydroxy-1,2,4-benzenetricarboxylic acid
c1c(c(cc(c1C(=O)O)O)C(=O)O)C(=O)O
InChI=1S/C9H6O7/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)
BOPPPUCSDSHZEZ-UHFFFAOYSA-N
CSID:2080464, http://www.chemspider.com/Chemical-Structure.2080464.html (accessed 07:19, Jul 8, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.64 (Adapted Stein & Brown method) Melting Pt (deg C): 197.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.85E-010 (Modified Grain method) Subcooled liquid VP: 2.56E-008 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): 9008 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-018 atm-m3/mole Group Method: 4.06E-022 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.272E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -15.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.949 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2863 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0194 (weeks ) Biowin4 (Primary Survey Model) : 3.5844 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2509 Biowin6 (MITI Non-Linear Model): 0.9831 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5227 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.41E-006 Pa (2.56E-008 mm Hg) Log Koa (Koawin est ): 16.949 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.879 Octanol/air (Koa) model: 2.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.9465 E-12 cm3/molecule-sec Half-Life = 3.630 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 43.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 596.6 Log Koc: 2.776 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: 1.32 (estimated) Volatilization from Water: Henry LC: 5.75E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.531E+014 hours (6.38E+012 days) Half-Life from Model Lake : 1.67E+015 hours (6.96E+013 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 5.76e-009 87.1 1000 Water 31.4 360 1000 Soil 68.6 720 1000 Sediment 0.0687 3.24e+003 0 Persistence Time: 634 hr
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