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Phenyl 2-phenoxynicotinate
c1ccc(cc1)Oc2c(cccn2)C(=O)Oc3ccccc3
InChI=1S/C18H13NO3/c20-18(22-15-10-5-2-6-11-15)16-12-7-13-19-17(16)21-14-8-3-1-4-9-14/h1-13H
JTILYTDBJJWJDZ-UHFFFAOYSA-N
CSID:2076492, http://www.chemspider.com/Chemical-Structure.2076492.html (accessed 20:28, May 8, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.07 (Adapted Stein & Brown method) Melting Pt (deg C): 156.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-007 (Modified Grain method) Subcooled liquid VP: 4.73E-006 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): 32.75 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 135.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.528E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -6.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0166 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4674 (weeks-months) Biowin4 (Primary Survey Model) : 3.7246 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4578 Biowin6 (MITI Non-Linear Model): 0.2663 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0228 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): 0.000631 Pa (4.73E-006 mm Hg) Log Koa (Koawin est ): 9.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00476 Octanol/air (Koa) model: 0.0021 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.147 Mackay model : 0.276 Octanol/air (Koa) model: 0.144 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7825 E-12 cm3/molecule-sec Half-Life = 1.374 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.492 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.679E+004 Log Koc: 4.428 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec Kb Half-Life at pH 8: 19.660 days Kb Half-Life at pH 7: 196.599 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.666 (BCF = 46.38) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 3.35E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.983E+005 hours (1.243E+004 days) Half-Life from Model Lake : 3.254E+006 hours (1.356E+005 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.0296 33 1000 Water 12.8 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.34 8.1e+003 0 Persistence Time: 1.75e+003 hr
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