Try beta.chemspider
2-Phenoxyethyl (4-chloro-3-methylphenoxy)acetate
Clc2ccc(OCC(=O)OCCOc1ccccc1)cc2C
InChI=1S/C17H17ClO4/c1-13-11-15(7-8-16(13)18)22-12-17(19)21-10-9-20-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
SNBWKHNEEZNDJO-UHFFFAOYSA-N
CSID:7689912, http://www.chemspider.com/Chemical-Structure.7689912.html (accessed 18:29, Apr 25, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.64 (Adapted Stein & Brown method) Melting Pt (deg C): 139.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.62E-007 (Modified Grain method) Subcooled liquid VP: 9.49E-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): 1.233 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28857 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-008 atm-m3/mole Group Method: 5.11E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.266E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -5.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0332 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2548 (weeks-months) Biowin4 (Primary Survey Model) : 3.5392 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7537 Biowin6 (MITI Non-Linear Model): 0.6670 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1226 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): 0.00127 Pa (9.49E-006 mm Hg) Log Koa (Koawin est ): 10.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00237 Octanol/air (Koa) model: 0.00826 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0789 Mackay model : 0.159 Octanol/air (Koa) model: 0.398 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.6429 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4897 Log Koc: 3.690 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.160E+000 L/mol-sec Kb Half-Life at pH 8: 21.018 hours Kb Half-Life at pH 7: 8.758 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.795 (BCF = 623.6) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 2.52E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.161E+004 hours (1734 days) Half-Life from Model Lake : 4.541E+005 hours (1.892E+004 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.0934 5.28 1000 Water 12.4 900 1000 Soil 77.4 1.8e+003 1000 Sediment 10.1 8.1e+003 0 Persistence Time: 1.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight