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3-{[2-(4-Chlorophenoxy)-2-methylpropanoyl]oxy}propyl nicotinate
CC(C)(C(=O)OCCCOC(=O)c1cccnc1)Oc2ccc(cc2)Cl
InChI=1S/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3
AYJVGKWCGIYEAK-UHFFFAOYSA-N
CSID:61925, http://www.chemspider.com/Chemical-Structure.61925.html (accessed 20:22, Apr 24, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.65 (Adapted Stein & Brown method) Melting Pt (deg C): 148.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-007 (Modified Grain method) Subcooled liquid VP: 2.2E-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): 1.886 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.886 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.242E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -9.506 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5270 Biowin2 (Non-Linear Model) : 0.9355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9536 (months ) Biowin4 (Primary Survey Model) : 3.5001 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7259 Biowin6 (MITI Non-Linear Model): 0.4605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4178 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): 0.000293 Pa (2.2E-006 mm Hg) Log Koa (Koawin est ): 13.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0102 Octanol/air (Koa) model: 6.55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.27 Mackay model : 0.45 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.4394 E-12 cm3/molecule-sec Half-Life = 0.860 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.318 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8833 Log Koc: 3.946 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.700E-002 L/mol-sec Kb Half-Life at pH 8: 216.819 days Kb Half-Life at pH 7: 5.936 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.318 (BCF = 208) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 7.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.492E+008 hours (6.215E+006 days) Half-Life from Model Lake : 1.627E+009 hours (6.78E+007 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 5.16e-005 20.6 1000 Water 8.59 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.12 1.3e+004 0 Persistence Time: 2.91e+003 hr
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