Propyl 3-{[(2,3-dimethylphenoxy)acetyl]amino}benzoate
CCCOC(=O)c1cccc(c1)NC(=O)COc2cccc(c2C)C
InChI=1S/C20H23NO4/c1-4-11-24-20(23)16-8-6-9-17(12-16)21-19(22)13-25-18-10-5-7-14(2)15(18)3/h5-10,12H,4,11,13H2,1-3H3,(H,21,22)
LSXPJAULLZMZNK-UHFFFAOYSA-N
CSID:1278214, http://www.chemspider.com/Chemical-Structure.1278214.html (accessed 09:37, Mar 29, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.93 (Adapted Stein & Brown method) Melting Pt (deg C): 211.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-010 (Modified Grain method) Subcooled liquid VP: 3.1E-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): 0.287 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.040E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -9.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2106 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3229 (weeks-months) Biowin4 (Primary Survey Model) : 3.7296 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6511 Biowin6 (MITI Non-Linear Model): 0.5219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7951 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): 4.13E-006 Pa (3.1E-008 mm Hg) Log Koa (Koawin est ): 15.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.726 Octanol/air (Koa) model: 318 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.3231 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2935 Log Koc: 3.468 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.845E-002 L/mol-sec Kb Half-Life at pH 8: 90.695 days Kb Half-Life at pH 7: 2.483 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.255 (BCF = 1797) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 2.61E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.145E+008 hours (1.727E+007 days) Half-Life from Model Lake : 4.522E+009 hours (1.884E+008 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.000612 3.24 1000 Water 7.44 900 1000 Soil 69.6 1.8e+003 1000 Sediment 23 8.1e+003 0 Persistence Time: 2.35e+003 hr
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