Try beta.chemspider
5-Amino-1-{2-[(2,4-dimethylphenyl)amino]-2-oxoethyl}-N-(4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide
O=C(c1nnn(c1N)CC(=O)Nc2ccc(cc2C)C)NCc3ccc(OC)cc3
InChI=1S/C21H24N6O3/c1-13-4-9-17(14(2)10-13)24-18(28)12-27-20(22)19(25-26-27)21(29)23-11-15-5-7-16(30-3)8-6-15/h4-10H,11-12,22H2,1-3H3,(H,23,29)(H,24,28)
GDXVYAVBUXKCER-UHFFFAOYSA-N
CSID:5789952, http://www.chemspider.com/Chemical-Structure.5789952.html (accessed 04:51, May 21, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.69 (Adapted Stein & Brown method) Melting Pt (deg C): 298.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-016 (Modified Grain method) Subcooled liquid VP: 4.29E-013 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): 43.26 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 209.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.89E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.684E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -18.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9809 Biowin2 (Non-Linear Model) : 0.9835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8453 (months ) Biowin4 (Primary Survey Model) : 3.5010 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0777 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8719 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): 5.72E-011 Pa (4.29E-013 mm Hg) Log Koa (Koawin est ): 20.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.24E+004 Octanol/air (Koa) model: 9.57E+007 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 = 56.0889 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.288 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 : 5.096E+004 Log Koc: 4.707 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 = 0.921 (BCF = 8.331) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 7.89E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.5E+017 hours (6.249E+015 days) Half-Life from Model Lake : 1.636E+018 hours (6.817E+016 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 2.52e-007 4.58 1000 Water 21.1 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.99e+003 hr
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