Try beta.chemspider
2,4-Bis[(2-hydroxybenzoyl)amino]benzoic acid
c1ccc(c(c1)C(=O)Nc2ccc(c(c2)NC(=O)c3ccccc3O)C(=O)O)O
InChI=1S/C21H16N2O6/c24-17-7-3-1-5-14(17)19(26)22-12-9-10-13(21(28)29)16(11-12)23-20(27)15-6-2-4-8-18(15)25/h1-11,24-25H,(H,22,26)(H,23,27)(H,28,29)
XEWSQYFENCJRBH-UHFFFAOYSA-N
CSID:166146, http://www.chemspider.com/Chemical-Structure.166146.html (accessed 11:57, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.58 (Adapted Stein & Brown method) Melting Pt (deg C): 316.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-020 (Modified Grain method) Subcooled liquid VP: 1.02E-016 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): 0.2644 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.159 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.043E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -17.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3895 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4243 (weeks-months) Biowin4 (Primary Survey Model) : 3.7796 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3939 Biowin6 (MITI Non-Linear Model): 0.0922 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9224 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): 1.36E-014 Pa (1.02E-016 mm Hg) Log Koa (Koawin est ): 22.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+008 Octanol/air (Koa) model: 1.22E+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 = 90.8383 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.413 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1165 Log Koc: 3.066 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: 5.49 (estimated) Volatilization from Water: Henry LC: 1.52E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.63E+015 hours (3.179E+014 days) Half-Life from Model Lake : 8.324E+016 hours (3.468E+015 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.013 2.82 1000 Water 5.85 900 1000 Soil 57.5 1.8e+003 1000 Sediment 36.7 8.1e+003 0 Persistence Time: 2.52e+003 hr
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