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Oxo[2-(propionylamino)phenyl]acetate
CCC(=O)Nc1ccccc1C(=O)C(=O)[O-]
InChI=1S/C11H11NO4/c1-2-9(13)12-8-6-4-3-5-7(8)10(14)11(15)16/h3-6H,2H2,1H3,(H,12,13)(H,15,16)/p-1
XDZDGUFFZKSXRH-UHFFFAOYSA-M
CSID:1273100, http://www.chemspider.com/Chemical-Structure.1273100.html (accessed 09:01, Jul 12, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.25 (Adapted Stein & Brown method) Melting Pt (deg C): 181.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-008 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 1577 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40053 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.56E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.168E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -13.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9251 Biowin2 (Non-Linear Model) : 0.9609 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0207 (weeks ) Biowin4 (Primary Survey Model) : 4.1196 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4445 Biowin6 (MITI Non-Linear Model): 0.2869 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0197 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): 0.000161 Pa (1.21E-006 mm Hg) Log Koa (Koawin est ): 15.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0186 Octanol/air (Koa) model: 333 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.402 Mackay model : 0.598 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0697 E-12 cm3/molecule-sec Half-Life = 0.818 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.821 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 6.56E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.327E+012 hours (5.531E+010 days) Half-Life from Model Lake : 1.448E+013 hours (6.034E+011 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 2.59e-008 19.6 1000 Water 28.3 360 1000 Soil 71.6 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 659 hr
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