2,2'-[1,2-Ethanediylbis({[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl}imino)]diacetic acid
Cc1c(c(c(cn1)CO)CN(CCN(Cc2c(cnc(c2O)C)CO)CC(=O)O)CC(=O)O)O
InChI=1S/C22H30N4O8/c1-13-21(33)17(15(11-27)5-23-13)7-25(9-19(29)30)3-4-26(10-20(31)32)8-18-16(12-28)6-24-14(2)22(18)34/h5-6,27-28,33-34H,3-4,7-12H2,1-2H3,(H,29,30)(H,31,32)
RICKKZXCGCSLIU-UHFFFAOYSA-N
CSID:128757, http://www.chemspider.com/Chemical-Structure.128757.html (accessed 20:58, Apr 19, 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) = -4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 775.09 (Adapted Stein & Brown method) Melting Pt (deg C): 347.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-023 (Modified Grain method) Subcooled liquid VP: 4.89E-020 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): 4.212e+004 log Kow used: -4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2206.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Phenols-acid Benzyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-037 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.540E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.33 (KowWin est) Log Kaw used: -35.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6039 Biowin2 (Non-Linear Model) : 0.0066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2160 (months ) Biowin4 (Primary Survey Model) : 3.5162 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0608 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0908 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): 6.52E-018 Pa (4.89E-020 mm Hg) Log Koa (Koawin est ): 30.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.6E+011 Octanol/air (Koa) model: 2.21E+018 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 = 239.1184 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 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 : 4269 Log Koc: 3.630 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: -4.33 (estimated) Volatilization from Water: Henry LC: 1.27E-037 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.008E+034 hours (4.202E+032 days) Half-Life from Model Lake : 1.1E+035 hours (4.584E+033 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 8.44e-017 1.07 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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