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3-[3-(Benzoylamino)phenyl]acrylic acid
c1ccc(cc1)C(=O)Nc2cccc(c2)C=CC(=O)O
InChI=1S/C16H13NO3/c18-15(19)10-9-12-5-4-8-14(11-12)17-16(20)13-6-2-1-3-7-13/h1-11H,(H,17,20)(H,18,19)
JFXQFZAMJHVJLJ-UHFFFAOYSA-N
CSID:655131, http://www.chemspider.com/Chemical-Structure.655131.html (accessed 06:38, Jun 1, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.71 (Adapted Stein & Brown method) Melting Pt (deg C): 206.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.64E-010 (Modified Grain method) Subcooled liquid VP: 5.61E-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): 80.36 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.752 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 : 2.93E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.906E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -12.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.702 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0312 Biowin2 (Non-Linear Model) : 0.9872 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9409 (weeks ) Biowin4 (Primary Survey Model) : 4.0580 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3111 Biowin6 (MITI Non-Linear Model): 0.1159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3328 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): 7.48E-006 Pa (5.61E-008 mm Hg) Log Koa (Koawin est ): 15.702 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.401 Octanol/air (Koa) model: 1.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.7109 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 36.3709 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.807 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.529 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106 Log Koc: 2.025 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: 2.78 (estimated) Volatilization from Water: Henry LC: 2.93E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.267E+011 hours (1.361E+010 days) Half-Life from Model Lake : 3.564E+012 hours (1.485E+011 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 1.18e-006 5.9 1000 Water 17.5 360 1000 Soil 82.3 720 1000 Sediment 0.195 3.24e+003 0 Persistence Time: 767 hr
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