2,2',2'',2'''-[1,2-Ethanediylbis(oxy-2,1-phenylenenitrilo)]tetraacetic acid
c1ccc(c(c1)N(CC(=O)O)CC(=O)O)OCCOc2ccccc2N(CC(=O)O)CC(=O)O
InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
FTEDXVNDVHYDQW-UHFFFAOYSA-N
CSID:94562, http://www.chemspider.com/Chemical-Structure.94562.html (accessed 22:40, Dec 5, 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) = 0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.68 (Adapted Stein & Brown method) Melting Pt (deg C): 313.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-017 (Modified Grain method) Subcooled liquid VP: 5.96E-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): 784.7 log Kow used: 0.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.362 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 : 2.24E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.708E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.59 (KowWin est) Log Kaw used: -23.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6648 Biowin2 (Non-Linear Model) : 0.2435 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9789 (weeks ) Biowin4 (Primary Survey Model) : 4.2809 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6024 Biowin6 (MITI Non-Linear Model): 0.1010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8180 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.95E-012 Pa (5.96E-014 mm Hg) Log Koa (Koawin est ): 23.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.78E+005 Octanol/air (Koa) model: 1.04E+011 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 = 242.1542 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 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 : 8.104E+004 Log Koc: 4.909 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: 0.59 (estimated) Volatilization from Water: Henry LC: 2.24E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.705E+021 hours (2.377E+020 days) Half-Life from Model Lake : 6.224E+022 hours (2.593E+021 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.91e-010 1.06 1000 Water 37.1 360 1000 Soil 62.9 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 592 hr
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