2,4,5-Tris(hydroxymethyl)-3-pyridinol
c1c(c(c(c(n1)CO)O)CO)CO
InChI=1S/C8H11NO4/c10-2-5-1-9-7(4-12)8(13)6(5)3-11/h1,10-13H,2-4H2
FLVIETJQVDUKMQ-UHFFFAOYSA-N
CSID:91705, http://www.chemspider.com/Chemical-Structure.91705.html (accessed 04:13, Apr 20, 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) = -2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.93 (Adapted Stein & Brown method) Melting Pt (deg C): 156.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-009 (Modified Grain method) Subcooled liquid VP: 5.9E-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): 1e+006 log Kow used: -2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.82E-017 atm-m3/mole Group Method: 6.29E-025 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.433E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.02 (KowWin est) Log Kaw used: -14.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0968 Biowin2 (Non-Linear Model) : 0.9527 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1121 (weeks ) Biowin4 (Primary Survey Model) : 3.9899 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5165 Biowin6 (MITI Non-Linear Model): 0.4918 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.8387 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): 7.87E-006 Pa (5.9E-008 mm Hg) Log Koa (Koawin est ): 12.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.381 Octanol/air (Koa) model: 1.19 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.6919 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.810 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -2.02 (estimated) Volatilization from Water: Henry LC: 4.82E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.653E+013 hours (6.887E+011 days) Half-Life from Model Lake : 1.803E+014 hours (7.513E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.03e-008 7.62 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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