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2-[(Isopropylcarbamoyl)amino]-2-oxoethyl isonicotinate 1-oxide
CC(C)NC(=O)NC(=O)COC(=O)c1cc[n+](cc1)[O-]
InChI=1S/C12H15N3O5/c1-8(2)13-12(18)14-10(16)7-20-11(17)9-3-5-15(19)6-4-9/h3-6,8H,7H2,1-2H3,(H2,13,14,16,18)
XKCOGBXTAAMQSL-UHFFFAOYSA-N
CSID:1786880, http://www.chemspider.com/Chemical-Structure.1786880.html (accessed 20:15, Apr 24, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.58 (Adapted Stein & Brown method) Melting Pt (deg C): 221.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.75E-012 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 1480 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3641.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.196E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7873 Biowin2 (Non-Linear Model) : 0.9561 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7156 (weeks-months) Biowin4 (Primary Survey Model) : 3.6694 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2485 Biowin6 (MITI Non-Linear Model): 0.0888 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3272 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): 1.47E-007 Pa (1.1E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.5 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.6690 E-12 cm3/molecule-sec Half-Life = 0.917 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.999 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 278.2 Log Koc: 2.444 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.221 (BCF = 1.663) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 2.2E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.48E+011 hours (1.867E+010 days) Half-Life from Model Lake : 4.887E+012 hours (2.036E+011 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 3.22e-005 22 1000 Water 38 900 1000 Soil 61.9 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.1e+003 hr
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