6-{[2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)ethyl]amino}nicotinic acid
CC(C)(C)OC(=O)NCCNc1ccc(cn1)C(=O)O
InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)15-7-6-14-10-5-4-9(8-16-10)11(17)18/h4-5,8H,6-7H2,1-3H3,(H,14,16)(H,15,19)(H,17,18)
IESPTOAZDMOCON-UHFFFAOYSA-N
CSID:2052262, http://www.chemspider.com/Chemical-Structure.2052262.html (accessed 13:48, Mar 29, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.56 (Adapted Stein & Brown method) Melting Pt (deg C): 172.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-007 (Modified Grain method) Subcooled liquid VP: 3.88E-006 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): 350.7 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2013.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.224E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -16.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2978 Biowin2 (Non-Linear Model) : 0.0561 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0574 (months ) Biowin4 (Primary Survey Model) : 3.3627 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2099 Biowin6 (MITI Non-Linear Model): 0.0606 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6576 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): 0.000517 Pa (3.88E-006 mm Hg) Log Koa (Koawin est ): 18.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0058 Octanol/air (Koa) model: 1.26E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.173 Mackay model : 0.317 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0192 E-12 cm3/molecule-sec Half-Life = 0.411 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.933 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 56.82 Log Koc: 1.755 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.811E-006 L/mol-sec Kb Half-Life at pH 8: 2238.680 years Kb Half-Life at pH 7: 2.239E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 4.04E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.431E+015 hours (1.013E+014 days) Half-Life from Model Lake : 2.652E+016 hours (1.105E+015 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 3.83e-012 9.87 1000 Water 24.7 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.83e+003 hr
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