Try beta.chemspider
3,3',3''-Methanetriyltris(2,5-dihydroxybenzoic acid)
c1c(cc(c(c1C(c2cc(cc(c2O)C(=O)O)O)c3cc(cc(c3O)C(=O)O)O)O)C(=O)O)O
InChI=1S/C22H16O12/c23-7-1-10(17(26)13(4-7)20(29)30)16(11-2-8(24)5-14(18(11)27)21(31)32)12-3-9(25)6-15(19(12)28)22(33)34/h1-6,16,23-28H,(H,29,30)(H,31,32)(H,33,34)
WOABJSGEYUTPMH-UHFFFAOYSA-N
CSID:2303936, http://www.chemspider.com/Chemical-Structure.2303936.html (accessed 15:14, May 10, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 815.73 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-023 (Modified Grain method) Subcooled liquid VP: 1.17E-019 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): 0.411 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7237e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.00E-034 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.448E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -31.485 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 36.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8028 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6823 (weeks-months) Biowin4 (Primary Survey Model) : 3.3591 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8627 Biowin6 (MITI Non-Linear Model): 0.5344 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4632 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): 1.56E-017 Pa (1.17E-019 mm Hg) Log Koa (Koawin est ): 36.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+011 Octanol/air (Koa) model: 3.59E+023 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 = 48.8893 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.625 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 : 1.94E+007 Log Koc: 7.288 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: 4.68 (estimated) Volatilization from Water: Henry LC: 8E-034 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.591E+030 hours (6.628E+028 days) Half-Life from Model Lake : 1.735E+031 hours (7.23E+029 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 1.28e-013 5.25 1000 Water 9.47 900 1000 Soil 79.9 1.8e+003 1000 Sediment 10.7 8.1e+003 0 Persistence Time: 2.06e+003 hr
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