11-[(5-Azido-2-hydroxybenzoyl)amino]undecanoic acid
c1cc(c(cc1N=[N+]=[N-])C(=O)NCCCCCCCCCCC(=O)O)O
InChI=1S/C18H26N4O4/c19-22-21-14-10-11-16(23)15(13-14)18(26)20-12-8-6-4-2-1-3-5-7-9-17(24)25/h10-11,13,23H,1-9,12H2,(H,20,26)(H,24,25)
FEKPFLXOPXORSK-UHFFFAOYSA-N
CSID:2301388, http://www.chemspider.com/Chemical-Structure.2301388.html (accessed 00:34, Mar 29, 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) = -1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 741.78 (Adapted Stein & Brown method) Melting Pt (deg C): 325.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-019 (Modified Grain method) Subcooled liquid VP: 4.71E-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): 3536 log Kow used: -1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.278 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Surfactants-cationic-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.570E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.17 (KowWin est) Log Kaw used: -20.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.878 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9732 Biowin2 (Non-Linear Model) : 0.8900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7628 (weeks ) Biowin4 (Primary Survey Model) : 3.9541 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5125 Biowin6 (MITI Non-Linear Model): 0.3665 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0716 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): 6.28E-014 Pa (4.71E-016 mm Hg) Log Koa (Koawin est ): 18.878 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.78E+007 Octanol/air (Koa) model: 1.85E+006 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 = 35.0754 E-12 cm3/molecule-sec Half-Life = 0.305 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.659 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 : 144.8 Log Koc: 2.161 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: -1.17 (estimated) Volatilization from Water: Henry LC: 2.19E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.097E+018 hours (2.124E+017 days) Half-Life from Model Lake : 5.56E+019 hours (2.317E+018 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 2.6e-005 7.32 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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