Try beta.chemspider
4-Chloro-2-[(5-chloro-2-methoxybenzoyl)amino]benzoic acid
COc1ccc(cc1C(=O)Nc2cc(ccc2C(=O)O)Cl)Cl
InChI=1S/C15H11Cl2NO4/c1-22-13-5-3-8(16)6-11(13)14(19)18-12-7-9(17)2-4-10(12)15(20)21/h2-7H,1H3,(H,18,19)(H,20,21)
JYNLPMUURYWPQM-UHFFFAOYSA-N
CSID:733424, http://www.chemspider.com/Chemical-Structure.733424.html (accessed 15:19, May 21, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.97 (Adapted Stein & Brown method) Melting Pt (deg C): 222.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.8E-011 (Modified Grain method) Subcooled liquid VP: 7.6E-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): 0.4107 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1727 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 : 7.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.321E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -13.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7397 Biowin2 (Non-Linear Model) : 0.8190 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0098 (months ) Biowin4 (Primary Survey Model) : 3.3166 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4610 Biowin6 (MITI Non-Linear Model): 0.0879 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7449 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): 1.01E-006 Pa (7.6E-009 mm Hg) Log Koa (Koawin est ): 18.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.96 Octanol/air (Koa) model: 6.85E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.3072 E-12 cm3/molecule-sec Half-Life = 1.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.453 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.87 Log Koc: 1.792 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: 4.96 (estimated) Volatilization from Water: Henry LC: 7.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.351E+012 hours (5.631E+010 days) Half-Life from Model Lake : 1.474E+013 hours (6.143E+011 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 5.44e-007 24.9 1000 Water 6.31 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 17.6 1.3e+004 0 Persistence Time: 3.46e+003 hr
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