2-[(Phenylacetyl)amino]benzoic acid
c1ccc(cc1)CC(=O)Nc2ccccc2C(=O)O
InChI=1S/C15H13NO3/c17-14(10-11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)
WLWHMIHDEXBKCR-UHFFFAOYSA-N
CSID:670101, http://www.chemspider.com/Chemical-Structure.670101.html (accessed 04:05, Apr 19, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.53 (Adapted Stein & Brown method) Melting Pt (deg C): 199.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-009 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 15.3 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 166.69 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 : 1.00E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.237E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -12.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1958 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6159 (weeks-months) Biowin4 (Primary Survey Model) : 3.6290 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4746 Biowin6 (MITI Non-Linear Model): 0.3644 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2287 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): 1.8E-005 Pa (1.35E-007 mm Hg) Log Koa (Koawin est ): 16.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.167 Octanol/air (Koa) model: 3.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.858 Mackay model : 0.93 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6631 E-12 cm3/molecule-sec Half-Life = 1.003 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.037 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.894 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 143.6 Log Koc: 2.157 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: 3.70 (estimated) Volatilization from Water: Henry LC: 1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.355E+010 hours (3.898E+009 days) Half-Life from Model Lake : 1.02E+012 hours (4.252E+010 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 7.13e-007 24.1 1000 Water 11.3 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.32 8.1e+003 0 Persistence Time: 1.86e+003 hr
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