Try beta.chemspider
1-(4-Methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
Cc1c(nnn1c2ccc(cc2)OC)C(=O)O
InChI=1S/C11H11N3O3/c1-7-10(11(15)16)12-13-14(7)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H,15,16)
IYWFMFVCWDZXMJ-UHFFFAOYSA-N
CSID:636061, http://www.chemspider.com/Chemical-Structure.636061.html (accessed 13:13, Apr 25, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.95 (Adapted Stein & Brown method) Melting Pt (deg C): 164.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-007 (Modified Grain method) Subcooled liquid VP: 9.86E-006 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): 1059 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2020.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.049E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -12.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0000 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6387 (weeks-months) Biowin4 (Primary Survey Model) : 3.5276 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6652 Biowin6 (MITI Non-Linear Model): 0.5908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4466 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): 0.00131 Pa (9.86E-006 mm Hg) Log Koa (Koawin est ): 14.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00228 Octanol/air (Koa) model: 41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0761 Mackay model : 0.154 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.9480 E-12 cm3/molecule-sec Half-Life = 0.631 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 356.6 Log Koc: 2.552 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: 1.69 (estimated) Volatilization from Water: Henry LC: 7.17E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.247E+011 hours (5.196E+009 days) Half-Life from Model Lake : 1.36E+012 hours (5.668E+010 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 8.51e-008 15.1 1000 Water 29.1 900 1000 Soil 70.8 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.27e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight