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Isopropyl 2-{4-[(2-chlorophenyl)carbamoyl]phenoxy}propanoate
CC(C)OC(=O)C(C)Oc1ccc(cc1)C(=O)Nc2ccccc2Cl
InChI=1S/C19H20ClNO4/c1-12(2)24-19(23)13(3)25-15-10-8-14(9-11-15)18(22)21-17-7-5-4-6-16(17)20/h4-13H,1-3H3,(H,21,22)
VWRVUUOJMYLQMK-UHFFFAOYSA-N
CSID:4254387, http://www.chemspider.com/Chemical-Structure.4254387.html (accessed 22:26, Apr 23, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.04 (Adapted Stein & Brown method) Melting Pt (deg C): 208.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.24E-010 (Modified Grain method) Subcooled liquid VP: 4.62E-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): 3.436 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.50853 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.261E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -10.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9091 Biowin2 (Non-Linear Model) : 0.9924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2209 (months ) Biowin4 (Primary Survey Model) : 3.6719 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2731 Biowin6 (MITI Non-Linear Model): 0.0651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1181 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): 6.16E-006 Pa (4.62E-008 mm Hg) Log Koa (Koawin est ): 13.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.487 Octanol/air (Koa) model: 15.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.946 Mackay model : 0.975 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.5025 E-12 cm3/molecule-sec Half-Life = 0.351 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.208 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1005 Log Koc: 3.002 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.991E-002 L/mol-sec Kb Half-Life at pH 8: 89.224 days Kb Half-Life at pH 7: 2.443 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.171 (BCF = 148.3) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 2.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.278E+008 hours (2.199E+007 days) Half-Life from Model Lake : 5.758E+009 hours (2.399E+008 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.000274 8.42 1000 Water 8.84 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.36 1.3e+004 0 Persistence Time: 2.87e+003 hr
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