Try beta.chemspider
3,5-Bis[(3-ethoxybenzoyl)amino]benzoic acid
CCOc1cccc(c1)C(=O)Nc2cc(cc(c2)NC(=O)c3cccc(c3)OCC)C(=O)O
InChI=1S/C25H24N2O6/c1-3-32-21-9-5-7-16(13-21)23(28)26-19-11-18(25(30)31)12-20(15-19)27-24(29)17-8-6-10-22(14-17)33-4-2/h5-15H,3-4H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
GBYPUBDIMYXXAC-UHFFFAOYSA-N
CSID:1142588, http://www.chemspider.com/Chemical-Structure.1142588.html (accessed 18:19, Apr 25, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 723.43 (Adapted Stein & Brown method) Melting Pt (deg C): 316.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-017 (Modified Grain method) Subcooled liquid VP: 3.92E-014 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): 0.2499 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021262 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 : 5.45E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.794E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -17.652 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3950 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0713 (months ) Biowin4 (Primary Survey Model) : 3.7735 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5887 Biowin6 (MITI Non-Linear Model): 0.2075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8350 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): 5.23E-012 Pa (3.92E-014 mm Hg) Log Koa (Koawin est ): 22.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.74E+005 Octanol/air (Koa) model: 2.96E+009 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 = 52.5653 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.442 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 : 719.7 Log Koc: 2.857 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: 4.43 (estimated) Volatilization from Water: Henry LC: 5.45E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.275E+016 hours (9.479E+014 days) Half-Life from Model Lake : 2.482E+017 hours (1.034E+016 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 1.39e-005 4.88 1000 Water 7.82 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 6.56 1.3e+004 0 Persistence Time: 3.06e+003 hr
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