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Methyl 5-cyano-2-methyl-6-(4-morpholinyl)nicotinate
Cc1c(cc(c(n1)N2CCOCC2)C#N)C(=O)OC
InChI=1S/C13H15N3O3/c1-9-11(13(17)18-2)7-10(8-14)12(15-9)16-3-5-19-6-4-16/h7H,3-6H2,1-2H3
ULQVKYLKUQLTFE-UHFFFAOYSA-N
CSID:2049615, http://www.chemspider.com/Chemical-Structure.2049615.html (accessed 16:34, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.94 (Adapted Stein & Brown method) Melting Pt (deg C): 151.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-006 (Modified Grain method) Subcooled liquid VP: 2.15E-005 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): 515.1 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4189e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.475E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -11.666 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4518 Biowin2 (Non-Linear Model) : 0.7873 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1271 (months ) Biowin4 (Primary Survey Model) : 3.2495 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3624 Biowin6 (MITI Non-Linear Model): 0.0870 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7099 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): 0.00287 Pa (2.15E-005 mm Hg) Log Koa (Koawin est ): 13.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00105 Octanol/air (Koa) model: 4.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0364 Mackay model : 0.0773 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.1941 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.707 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.05 Log Koc: 1.177 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.503 (BCF = 3.183) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 5.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.792E+010 hours (7.468E+008 days) Half-Life from Model Lake : 1.955E+011 hours (8.147E+009 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 4.92e-007 3.41 1000 Water 33.3 1.44e+003 1000 Soil 66.6 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.53e+003 hr
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