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3-{[1-(Ethoxycarbonyl)-4-piperidinyl]carbamoyl}-2-pyrazinecarboxylic acid
CCOC(=O)N1CCC(CC1)NC(=O)c2c(nccn2)C(=O)O
InChI=1S/C14H18N4O5/c1-2-23-14(22)18-7-3-9(4-8-18)17-12(19)10-11(13(20)21)16-6-5-15-10/h5-6,9H,2-4,7-8H2,1H3,(H,17,19)(H,20,21)
RNXPOBPISILJAG-UHFFFAOYSA-N
CSID:2090666, http://www.chemspider.com/Chemical-Structure.2090666.html (accessed 16:27, Jul 7, 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) = 0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.38 (Adapted Stein & Brown method) Melting Pt (deg C): 224.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-011 (Modified Grain method) Subcooled liquid VP: 6.22E-009 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): 1929 log Kow used: 0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.982E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.79 (KowWin est) Log Kaw used: -16.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0606 Biowin2 (Non-Linear Model) : 0.9896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4738 (weeks-months) Biowin4 (Primary Survey Model) : 3.7895 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3710 Biowin6 (MITI Non-Linear Model): 0.1789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1513 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): 8.29E-007 Pa (6.22E-009 mm Hg) Log Koa (Koawin est ): 17.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62 Octanol/air (Koa) model: 1.24E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.5197 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.820 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.84 Log Koc: 1.171 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.520E-013 L/mol-sec Kb Half-Life at pH 8: 6.240E+010 years Kb Half-Life at pH 7: 6.240E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.79 (estimated) Volatilization from Water: Henry LC: 2.98E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.527E+015 hours (1.47E+014 days) Half-Life from Model Lake : 3.848E+016 hours (1.603E+015 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 8.41e-010 5.64 1000 Water 42.6 900 1000 Soil 57.3 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.03e+003 hr
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