Try beta.chemspider
Methyl 4-{2-[(2-furylmethyl)amino]-2-oxoethoxy}-3-methoxybenzoate
COc1cc(ccc1OCC(=O)NCc2ccco2)C(=O)OC
InChI=1S/C16H17NO6/c1-20-14-8-11(16(19)21-2)5-6-13(14)23-10-15(18)17-9-12-4-3-7-22-12/h3-8H,9-10H2,1-2H3,(H,17,18)
KNCNOZARRRXZCK-UHFFFAOYSA-N
CSID:2267205, http://www.chemspider.com/Chemical-Structure.2267205.html (accessed 10:53, May 9, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.63 (Adapted Stein & Brown method) Melting Pt (deg C): 197.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-009 (Modified Grain method) Subcooled liquid VP: 1.89E-007 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): 485.9 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1652.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.534E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -12.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2437 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4633 (weeks-months) Biowin4 (Primary Survey Model) : 3.9757 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6668 Biowin6 (MITI Non-Linear Model): 0.5865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0830 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): 2.52E-005 Pa (1.89E-007 mm Hg) Log Koa (Koawin est ): 13.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.119 Octanol/air (Koa) model: 8.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.811 Mackay model : 0.905 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.2622 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.058 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1031 Log Koc: 3.013 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.495E-002 L/mol-sec Kb Half-Life at pH 8: 107.024 days Kb Half-Life at pH 7: 2.930 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.462 (BCF = 2.899) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 2.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.529E+010 hours (1.887E+009 days) Half-Life from Model Lake : 4.941E+011 hours (2.059E+010 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 1.88e-006 2.12 1000 Water 32.7 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight