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3-Acetamido-3-phenylpropanoic acid
CC(=O)NC(CC(=O)O)c1ccccc1
InChI=1S/C11H13NO3/c1-8(13)12-10(7-11(14)15)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)
HTWAFOFDKZAKQP-UHFFFAOYSA-N
CSID:2721856, http://www.chemspider.com/Chemical-Structure.2721856.html (accessed 07:32, Apr 25, 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.59 (Adapted Stein & Brown method) Melting Pt (deg C): 163.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-007 (Modified Grain method) Subcooled liquid VP: 6.43E-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): 1.047e+004 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0801e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.328E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -12.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0598 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0736 (weeks ) Biowin4 (Primary Survey Model) : 4.1446 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4846 Biowin6 (MITI Non-Linear Model): 0.4690 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1755 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): 0.000857 Pa (6.43E-006 mm Hg) Log Koa (Koawin est ): 12.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0035 Octanol/air (Koa) model: 1.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.112 Mackay model : 0.219 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.3930 E-12 cm3/molecule-sec Half-Life = 0.500 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.000 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.04 Log Koc: 1.708 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: 0.68 (estimated) Volatilization from Water: Henry LC: 1.96E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.3E+010 hours (1.792E+009 days) Half-Life from Model Lake : 4.691E+011 hours (1.955E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 5.21e-007 12 1000 Water 36.7 360 1000 Soil 63.3 720 1000 Sediment 0.0701 3.24e+003 0 Persistence Time: 595 hr
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