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Isopropyl 4-{[2-(4-methoxyphenoxy)propanoyl]amino}benzoate
CC(C)OC(=O)c1ccc(cc1)NC(=O)C(C)Oc2ccc(cc2)OC
InChI=1S/C20H23NO5/c1-13(2)25-20(23)15-5-7-16(8-6-15)21-19(22)14(3)26-18-11-9-17(24-4)10-12-18/h5-14H,1-4H3,(H,21,22)
MGDDUUPRZXYQQD-UHFFFAOYSA-N
CSID:2069111, http://www.chemspider.com/Chemical-Structure.2069111.html (accessed 10:40, Jun 17, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.00 (Adapted Stein & Brown method) Melting Pt (deg C): 210.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-010 (Modified Grain method) Subcooled liquid VP: 3.46E-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): 0.8572 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5248 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.024E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -11.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2255 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3791 (weeks-months) Biowin4 (Primary Survey Model) : 3.9207 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4757 Biowin6 (MITI Non-Linear Model): 0.2738 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6173 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): 4.61E-006 Pa (3.46E-008 mm Hg) Log Koa (Koawin est ): 15.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.65 Octanol/air (Koa) model: 1.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.5940 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.944 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1059 Log Koc: 3.025 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.739 (BCF = 548.2) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.55E+009 hours (2.729E+008 days) Half-Life from Model Lake : 7.145E+010 hours (2.977E+009 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 4.25e-005 5.89 1000 Water 10.1 900 1000 Soil 82.9 1.8e+003 1000 Sediment 7.06 8.1e+003 0 Persistence Time: 1.98e+003 hr
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