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Methyl 5-cyano-6-methoxy-2-methylnicotinate
Cc1c(cc(c(n1)OC)C#N)C(=O)OC
InChI=1S/C10H10N2O3/c1-6-8(10(13)15-3)4-7(5-11)9(12-6)14-2/h4H,1-3H3
RHBGADHPORZASS-UHFFFAOYSA-N
CSID:1213806, http://www.chemspider.com/Chemical-Structure.1213806.html (accessed 09:32, Aug 6, 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) = 1.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.74 (Adapted Stein & Brown method) Melting Pt (deg C): 104.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000103 (Modified Grain method) Subcooled liquid VP: 0.000611 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): 1819 log Kow used: 1.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.536E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.27 (KowWin est) Log Kaw used: -7.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1626 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4542 (weeks-months) Biowin4 (Primary Survey Model) : 3.7038 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7263 Biowin6 (MITI Non-Linear Model): 0.6415 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2007 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): 0.0815 Pa (0.000611 mm Hg) Log Koa (Koawin est ): 9.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68E-005 Octanol/air (Koa) model: 0.000429 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00133 Mackay model : 0.00294 Octanol/air (Koa) model: 0.0331 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1946 E-12 cm3/molecule-sec Half-Life = 8.954 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 107.447 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00213 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 55.25 Log Koc: 1.742 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 = 0.278 (BCF = 1.896) log Kow used: 1.27 (estimated) Volatilization from Water: Henry LC: 2.61E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.221E+006 hours (1.342E+005 days) Half-Life from Model Lake : 3.514E+007 hours (1.464E+006 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.0032 215 1000 Water 37 900 1000 Soil 62.9 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.11e+003 hr
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