2-[Benzyl(2-furoyl)amino]benzoic acid
c1ccc(cc1)CN(c2ccccc2C(=O)O)C(=O)c3ccco3
InChI=1S/C19H15NO4/c21-18(17-11-6-12-24-17)20(13-14-7-2-1-3-8-14)16-10-5-4-9-15(16)19(22)23/h1-12H,13H2,(H,22,23)
XINUKQKUNDZFFK-UHFFFAOYSA-N
CSID:1727091, http://www.chemspider.com/Chemical-Structure.1727091.html (accessed 14:31, Apr 18, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.02 (Adapted Stein & Brown method) Melting Pt (deg C): 210.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-010 (Modified Grain method) Subcooled liquid VP: 3.46E-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): 2.162 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.902 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 : 4.06E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.197E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -11.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1097 Biowin2 (Non-Linear Model) : 0.9953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5447 (weeks-months) Biowin4 (Primary Survey Model) : 3.6022 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3027 Biowin6 (MITI Non-Linear Model): 0.1088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4005 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): 4.61E-006 Pa (3.46E-008 mm Hg) Log Koa (Koawin est ): 16.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.65 Octanol/air (Koa) model: 2.63E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.7114 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.531 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 940.4 Log Koc: 2.973 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: 4.25 (estimated) Volatilization from Water: Henry LC: 4.06E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.585E+010 hours (1.077E+009 days) Half-Life from Model Lake : 2.82E+011 hours (1.175E+010 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 1.05e-005 5.06 1000 Water 10.6 900 1000 Soil 85 1.8e+003 1000 Sediment 4.46 8.1e+003 0 Persistence Time: 1.93e+003 hr
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