Try beta.chemspider
1,2,3-Propanetriyl tris(4-hydroxybenzoate)
c1cc(ccc1C(=O)OCC(COC(=O)c2ccc(cc2)O)OC(=O)c3ccc(cc3)O)O
InChI=1S/C24H20O9/c25-18-7-1-15(2-8-18)22(28)31-13-21(33-24(30)17-5-11-20(27)12-6-17)14-32-23(29)16-3-9-19(26)10-4-16/h1-12,21,25-27H,13-14H2
LCPVXFCFVFOPSE-UHFFFAOYSA-N
CSID:417275, http://www.chemspider.com/Chemical-Structure.417275.html (accessed 20:30, Apr 27, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.69 (Adapted Stein & Brown method) Melting Pt (deg C): 251.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-015 (Modified Grain method) Subcooled liquid VP: 1.88E-012 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): 0.1855 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0032152 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-023 atm-m3/mole Group Method: 3.54E-025 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.054E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -21.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4021 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7891 (weeks ) Biowin4 (Primary Survey Model) : 4.0010 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7368 Biowin6 (MITI Non-Linear Model): 0.6153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3348 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): 2.51E-010 Pa (1.88E-012 mm Hg) Log Koa (Koawin est ): 26.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+004 Octanol/air (Koa) model: 6.67E+013 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 = 60.7203 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.114 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 : 2.59E+006 Log Koc: 6.413 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.071E-002 L/mol-sec Kb Half-Life at pH 8: 261.233 days Kb Half-Life at pH 7: 7.152 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.330 (BCF = 2138) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 3.54E-025 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.518E+021 hours (1.466E+020 days) Half-Life from Model Lake : 3.838E+022 hours (1.599E+021 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 4.01e-012 4.23 1000 Water 11.3 360 1000 Soil 67.8 720 1000 Sediment 20.9 3.24e+003 0 Persistence Time: 970 hr
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