Try beta.chemspider
4-[({[4-Methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
Cn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)O)c3cnccn3
InChI=1S/C16H14N6O3S/c1-22-14(12-8-17-6-7-18-12)20-21-16(22)26-9-13(23)19-11-4-2-10(3-5-11)15(24)25/h2-8H,9H2,1H3,(H,19,23)(H,24,25)
XUCNDCXKHUYRSC-UHFFFAOYSA-N
CSID:4464657, http://www.chemspider.com/Chemical-Structure.4464657.html (accessed 23:12, 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) = 0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.07 (Adapted Stein & Brown method) Melting Pt (deg C): 272.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-014 (Modified Grain method) Subcooled liquid VP: 1.36E-011 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): 989.6 log Kow used: 0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11993 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 : 6.67E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.261E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.79 (KowWin est) Log Kaw used: -20.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9582 Biowin2 (Non-Linear Model) : 0.9460 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4143 (weeks-months) Biowin4 (Primary Survey Model) : 3.5265 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2212 Biowin6 (MITI Non-Linear Model): 0.0280 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1878 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): 1.81E-009 Pa (1.36E-011 mm Hg) Log Koa (Koawin est ): 21.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+003 Octanol/air (Koa) model: 5.55E+008 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 = 11.2169 E-12 cm3/molecule-sec Half-Life = 0.954 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.443 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 971.9 Log Koc: 2.988 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: 0.79 (estimated) Volatilization from Water: Henry LC: 6.67E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.689E+019 hours (7.039E+017 days) Half-Life from Model Lake : 1.843E+020 hours (7.679E+018 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.11e-010 22.9 1000 Water 42.6 900 1000 Soil 57.3 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.03e+003 hr
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