Try beta.chemspider
{[5-(4-Aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Cn1c(nnc1SCC(=O)O)c2ccc(cc2)N
InChI=1S/C11H12N4O2S/c1-15-10(7-2-4-8(12)5-3-7)13-14-11(15)18-6-9(16)17/h2-5H,6,12H2,1H3,(H,16,17)
WAXMXWSTXGKATB-UHFFFAOYSA-N
CSID:624536, http://www.chemspider.com/Chemical-Structure.624536.html (accessed 02:18, Apr 26, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.78 (Adapted Stein & Brown method) Melting Pt (deg C): 197.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-009 (Modified Grain method) Subcooled liquid VP: 1.77E-007 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): 6456 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83366 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.454E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -14.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.135 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4607 Biowin2 (Non-Linear Model) : 0.1183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8447 (weeks ) Biowin4 (Primary Survey Model) : 3.7436 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0320 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3097 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): 2.36E-005 Pa (1.77E-007 mm Hg) Log Koa (Koawin est ): 15.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.127 Octanol/air (Koa) model: 335 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.821 Mackay model : 0.91 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.1223 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.544 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 451.8 Log Koc: 2.655 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: 1.03 (estimated) Volatilization from Water: Henry LC: 1.92E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.957E+012 hours (2.066E+011 days) Half-Life from Model Lake : 5.408E+013 hours (2.253E+012 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 3.24e-008 3.09 1000 Water 34.3 360 1000 Soil 65.6 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 611 hr
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