Methyl 2,6-dimethoxynicotinate
COC1=NC(=C(C=C1)C(=O)OC)OC
InChI=1S/C9H11NO4/c1-12-7-5-4-6(9(11)14-3)8(10-7)13-2/h4-5H,1-3H3
UFHAKDJNDMIPMV-UHFFFAOYSA-N
CSID:8878410, http://www.chemspider.com/Chemical-Structure.8878410.html (accessed 21:17, Oct 2, 2023)
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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 277.93 (Adapted Stein & Brown method) Melting Pt (deg C): 75.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0021 (Modified Grain method) Subcooled liquid VP: 0.00625 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): 1563 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0453e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.486E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -6.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9371 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5732 (weeks-months) Biowin4 (Primary Survey Model) : 3.9277 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8439 Biowin6 (MITI Non-Linear Model): 0.8536 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5755 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): 0.833 Pa (0.00625 mm Hg) Log Koa (Koawin est ): 7.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.6E-006 Octanol/air (Koa) model: 2.33E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00013 Mackay model : 0.000288 Octanol/air (Koa) model: 0.00186 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.3352 E-12 cm3/molecule-sec Half-Life = 0.655 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.857 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000209 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.1 Log Koc: 1.603 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 = 0.618 (BCF = 4.147) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 1.32E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.229E+004 hours (2595 days) Half-Life from Model Lake : 6.796E+005 hours (2.832E+004 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.122 15.7 1000 Water 29.9 900 1000 Soil 69.9 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.16e+003 hr
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