Try beta.chemspider
5-Bromo-2-{[(4-chloro-2-methylphenoxy)acetyl]amino}benzoic acid
Cc1cc(ccc1OCC(=O)Nc2ccc(cc2C(=O)O)Br)Cl
InChI=1S/C16H13BrClNO4/c1-9-6-11(18)3-5-14(9)23-8-15(20)19-13-4-2-10(17)7-12(13)16(21)22/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
LEIGEXDAVXBRFM-UHFFFAOYSA-N
CSID:1091030, http://www.chemspider.com/Chemical-Structure.1091030.html (accessed 22:52, Jun 13, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.58 (Adapted Stein & Brown method) Melting Pt (deg C): 233.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-011 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 0.03458 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2263 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 : 1.24E-015 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: 5.80 (KowWin est) Log Kaw used: -13.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8386 Biowin2 (Non-Linear Model) : 0.8311 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8763 (months ) Biowin4 (Primary Survey Model) : 3.1755 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5381 Biowin6 (MITI Non-Linear Model): 0.1696 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6088 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): 2.52E-007 Pa (1.89E-009 mm Hg) Log Koa (Koawin est ): 19.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.9 Octanol/air (Koa) model: 3.05E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.9434 E-12 cm3/molecule-sec Half-Life = 0.767 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.205 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 261.2 Log Koc: 2.417 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: 5.80 (estimated) Volatilization from Water: Henry LC: 1.24E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.427E+011 hours (3.928E+010 days) Half-Life from Model Lake : 1.028E+013 hours (4.285E+011 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 2.54e-006 18.4 1000 Water 2.95 1.44e+003 1000 Soil 54 2.88e+003 1000 Sediment 43.1 1.3e+004 0 Persistence Time: 4.87e+003 hr
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