Try beta.chemspider
5-Amino-1-{2-[(3-chloro-4-methoxyphenyl)amino]-2-oxoethyl}-N-(2-furylmethyl)-1H-1,2,3-triazole-4-carboxamide
COc1ccc(cc1Cl)NC(=O)Cn2c(c(nn2)C(=O)NCc3ccco3)N
InChI=1S/C17H17ClN6O4/c1-27-13-5-4-10(7-12(13)18)21-14(25)9-24-16(19)15(22-23-24)17(26)20-8-11-3-2-6-28-11/h2-7H,8-9,19H2,1H3,(H,20,26)(H,21,25)
UTUBNAGNKNHVIC-UHFFFAOYSA-N
CSID:20233113, http://www.chemspider.com/Chemical-Structure.20233113.html (accessed 01:32, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.03 (Adapted Stein & Brown method) Melting Pt (deg C): 287.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-015 (Modified Grain method) Subcooled liquid VP: 1.94E-012 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): 126 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5188.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.010E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -18.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6909 Biowin2 (Non-Linear Model) : 0.7249 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7965 (months ) Biowin4 (Primary Survey Model) : 3.4779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1518 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4352 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): 2.59E-010 Pa (1.94E-012 mm Hg) Log Koa (Koawin est ): 20.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E+004 Octanol/air (Koa) model: 4.88E+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 = 119.1513 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.077 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.706E+004 Log Koc: 4.232 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 = 0.523 (BCF = 3.331) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 4.79E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.459E+017 hours (1.025E+016 days) Half-Life from Model Lake : 2.683E+018 hours (1.118E+017 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 4.04e-008 2.15 1000 Water 32.6 1.44e+003 1000 Soil 67.3 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.55e+003 hr
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