5-Amino-1-{2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide
COc1ccc(c(c1)OC)NC(=O)Cn2c(c(nn2)C(=O)N)N
InChI=1S/C13H16N6O4/c1-22-7-3-4-8(9(5-7)23-2)16-10(20)6-19-12(14)11(13(15)21)17-18-19/h3-5H,6,14H2,1-2H3,(H2,15,21)(H,16,20)
VOUGKYHXXDFZTI-UHFFFAOYSA-N
CSID:2491113, http://www.chemspider.com/Chemical-Structure.2491113.html (accessed 13:06, Apr 19, 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) = -1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.00 (Adapted Stein & Brown method) Melting Pt (deg C): 256.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-013 (Modified Grain method) Subcooled liquid VP: 1.12E-010 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): 3839 log Kow used: -1.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.354e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.722E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.08 (KowWin est) Log Kaw used: -19.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0454 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1317 (months ) Biowin4 (Primary Survey Model) : 3.8423 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3201 Biowin6 (MITI Non-Linear Model): 0.0629 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6409 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): 1.49E-008 Pa (1.12E-010 mm Hg) Log Koa (Koawin est ): 17.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 201 Octanol/air (Koa) model: 2.31E+005 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 = 128.5220 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.999 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 : 236.8 Log Koc: 2.374 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: -1.08 (estimated) Volatilization from Water: Henry LC: 2.16E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.851E+017 hours (2.021E+016 days) Half-Life from Model Lake : 5.292E+018 hours (2.205E+017 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 3.47e-010 2 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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