4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid
c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4ccccc4O)O
InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
BOFQWVMAQOTZIW-UHFFFAOYSA-N
CSID:10770206, http://www.chemspider.com/Chemical-Structure.10770206.html (accessed 23:45, Feb 22, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.84 (Adapted Stein & Brown method) Melting Pt (deg C): 272.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-016 (Modified Grain method) Subcooled liquid VP: 8.6E-014 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): 19.16 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.872 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.14E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.179E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -21.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9783 Biowin2 (Non-Linear Model) : 0.8751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5747 (weeks-months) Biowin4 (Primary Survey Model) : 3.3962 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2054 Biowin6 (MITI Non-Linear Model): 0.0326 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1179 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): 1.15E-011 Pa (8.6E-014 mm Hg) Log Koa (Koawin est ): 24.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62E+005 Octanol/air (Koa) model: 2.37E+012 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 = 49.7721 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.579 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 : 1.182E+006 Log Koc: 6.073 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: 3.45 (estimated) Volatilization from Water: Henry LC: 7.14E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.584E+020 hours (6.602E+018 days) Half-Life from Model Lake : 1.729E+021 hours (7.202E+019 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 1.05e-009 5.16 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.752 8.1e+003 0 Persistence Time: 1.84e+003 hr
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