2,4-Bis[(2-acetoxybenzoyl)amino]benzoic acid
CC(=O)Oc1ccccc1C(=O)Nc2ccc(c(c2)NC(=O)c3ccccc3OC(=O)C)C(=O)O
InChI=1S/C25H20N2O8/c1-14(28)34-21-9-5-3-7-18(21)23(30)26-16-11-12-17(25(32)33)20(13-16)27-24(31)19-8-4-6-10-22(19)35-15(2)29/h3-13H,1-2H3,(H,26,30)(H,27,31)(H,32,33)
JJMMIBYSZFGSEB-UHFFFAOYSA-N
CSID:166147, http://www.chemspider.com/Chemical-Structure.166147.html (accessed 12:20, Sep 28, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 734.90 (Adapted Stein & Brown method) Melting Pt (deg C): 322.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-018 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 1.053 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.69139 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.066E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -19.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4662 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4062 (weeks-months) Biowin4 (Primary Survey Model) : 4.0369 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7036 Biowin6 (MITI Non-Linear Model): 0.3188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8993 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): 2.56E-012 Pa (1.92E-014 mm Hg) Log Koa (Koawin est ): 22.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+006 Octanol/air (Koa) model: 1.45E+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 = 33.5472 E-12 cm3/molecule-sec Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.826 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 : 85.27 Log Koc: 1.931 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.612E+000 L/mol-sec Kb Half-Life at pH 8: 3.072 days Kb Half-Life at pH 7: 30.715 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 1.28E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.984E+017 hours (4.16E+016 days) Half-Life from Model Lake : 1.089E+019 hours (4.538E+017 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 1.15e-006 7.65 1000 Water 11.6 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.822 8.1e+003 0 Persistence Time: 1.84e+003 hr
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