[6-(Hydroxymethyl)-2-pyridinyl]methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CC(C)(C(=O)OCc1cccc(n1)CO)Oc2ccc(cc2)Cl
InChI=1S/C17H18ClNO4/c1-17(2,23-15-8-6-12(18)7-9-15)16(21)22-11-14-5-3-4-13(10-20)19-14/h3-9,20H,10-11H2,1-2H3
YJBIJSVYPHRVCI-UHFFFAOYSA-N
CSID:61970, http://www.chemspider.com/Chemical-Structure.61970.html (accessed 23:19, Mar 28, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.49 (Adapted Stein & Brown method) Melting Pt (deg C): 175.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.91E-010 (Modified Grain method) Subcooled liquid VP: 1.77E-008 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): 699 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1460.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.104E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -11.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5316 Biowin2 (Non-Linear Model) : 0.5767 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0663 (months ) Biowin4 (Primary Survey Model) : 3.4613 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4005 Biowin6 (MITI Non-Linear Model): 0.1146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3815 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): 2.36E-006 Pa (1.77E-008 mm Hg) Log Koa (Koawin est ): 14.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27 Octanol/air (Koa) model: 108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.4185 E-12 cm3/molecule-sec Half-Life = 0.742 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.902 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 890.1 Log Koc: 2.949 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.957E-002 L/mol-sec Kb Half-Life at pH 8: 1.123 years Kb Half-Life at pH 7: 11.225 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.754 (BCF = 5.67) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 2.99E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.588E+010 hours (1.495E+009 days) Half-Life from Model Lake : 3.914E+011 hours (1.631E+010 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 9.82e-006 17.8 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.169 1.3e+004 0 Persistence Time: 2.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight