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Methyl 2-phenylnicotinate
COC(=O)C1=C(N=CC=C1)C2=CC=CC=C2
InChI=1S/C13H11NO2/c1-16-13(15)11-8-5-9-14-12(11)10-6-3-2-4-7-10/h2-9H,1H3
KWUIFNXSOUKTKE-UHFFFAOYSA-N
CSID:8926406, http://www.chemspider.com/Chemical-Structure.8926406.html (accessed 22:00, Apr 23, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.39 (Adapted Stein & Brown method) Melting Pt (deg C): 103.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-005 (Modified Grain method) Subcooled liquid VP: 0.000235 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): 330.9 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3768.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-009 atm-m3/mole Group Method: 1.62E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.392E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -6.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7937 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6760 (weeks-months) Biowin4 (Primary Survey Model) : 3.7552 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4542 Biowin6 (MITI Non-Linear Model): 0.3400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0242 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): 0.0313 Pa (0.000235 mm Hg) Log Koa (Koawin est ): 9.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57E-005 Octanol/air (Koa) model: 0.000433 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00345 Mackay model : 0.0076 Octanol/air (Koa) model: 0.0334 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8115 E-12 cm3/molecule-sec Half-Life = 2.806 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.675 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00552 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2990 Log Koc: 3.476 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 = 1.151 (BCF = 14.15) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 1.62E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.278E+005 hours (2.199E+004 days) Half-Life from Model Lake : 5.757E+006 hours (2.399E+005 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 0.0137 67.3 1000 Water 17.1 900 1000 Soil 82.7 1.8e+003 1000 Sediment 0.118 8.1e+003 0 Persistence Time: 1.6e+003 hr
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