3,5-Bis{[(3,4-dimethylphenoxy)acetyl]amino}benzoic acid
Cc1ccc(cc1C)OCC(=O)Nc2cc(cc(c2)NC(=O)COc3ccc(c(c3)C)C)C(=O)O
InChI=1S/C27H28N2O6/c1-16-5-7-23(9-18(16)3)34-14-25(30)28-21-11-20(27(32)33)12-22(13-21)29-26(31)15-35-24-8-6-17(2)19(4)10-24/h5-13H,14-15H2,1-4H3,(H,28,30)(H,29,31)(H,32,33)
LRKNRBSIVXRSIW-UHFFFAOYSA-N
CSID:1124885, http://www.chemspider.com/Chemical-Structure.1124885.html (accessed 21:23, Mar 28, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 746.63 (Adapted Stein & Brown method) Melting Pt (deg C): 327.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-018 (Modified Grain method) Subcooled liquid VP: 9.27E-015 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): 0.01281 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0025541 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 : 3.14E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.708E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -16.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6003 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7099 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4589 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6538 Biowin6 (MITI Non-Linear Model): 0.2314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9720 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): 1.24E-012 Pa (9.27E-015 mm Hg) Log Koa (Koawin est ): 22.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43E+006 Octanol/air (Koa) model: 1.03E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.8159 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.760 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.031E+004 Log Koc: 4.013 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: 5.73 (estimated) Volatilization from Water: Henry LC: 3.14E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.07E+015 hours (1.696E+014 days) Half-Life from Model Lake : 4.44E+016 hours (1.85E+015 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 9.2e-005 1.52 1000 Water 1.57 4.32e+003 1000 Soil 65.5 8.64e+003 1000 Sediment 33 3.89e+004 0 Persistence Time: 1.2e+004 hr
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