2-[(6-Bromo-2-naphthoyl)(methyl)amino]benzoic acid
CN(C1=CC=CC=C1C(=O)O)C(=O)C2=CC3=C(C=C2)C=C(C=C3)Br
InChI=1S/C19H14BrNO3/c1-21(17-5-3-2-4-16(17)19(23)24)18(22)14-7-6-13-11-15(20)9-8-12(13)10-14/h2-11H,1H3,(H,23,24)
BZTPIBLYAWWYLK-UHFFFAOYSA-N
CSID:9878406, http://www.chemspider.com/Chemical-Structure.9878406.html (accessed 02:33, Dec 4, 2023)
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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.61 (Adapted Stein & Brown method) Melting Pt (deg C): 228.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-011 (Modified Grain method) Subcooled liquid VP: 3.83E-009 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): 0.07922 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6936 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]: 1.608E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -12.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8413 Biowin2 (Non-Linear Model) : 0.7288 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2477 (months ) Biowin4 (Primary Survey Model) : 3.3531 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3220 Biowin6 (MITI Non-Linear Model): 0.0750 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5001 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): 5.11E-007 Pa (3.83E-009 mm Hg) Log Koa (Koawin est ): 17.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.87 Octanol/air (Koa) model: 9.46E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3624 E-12 cm3/molecule-sec Half-Life = 0.941 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.296 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 740.3 Log Koc: 2.869 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 = 0.750 (BCF = 5.623) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 1.96E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.855E+010 hours (2.44E+009 days) Half-Life from Model Lake : 6.388E+011 hours (2.662E+010 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 2.19e-005 22.6 1000 Water 4.09 1.44e+003 1000 Soil 61.5 2.88e+003 1000 Sediment 34.4 1.3e+004 0 Persistence Time: 4.28e+003 hr
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