(5-Azido-1H-indol-3-yl)acetic acid
c1cc2c(cc1N=[N+]=[N-])c(c[nH]2)CC(=O)O
InChI=1S/C10H8N4O2/c11-14-13-7-1-2-9-8(4-7)6(5-12-9)3-10(15)16/h1-2,4-5,12H,3H2,(H,15,16)
PDMGTDQGBHMWAS-UHFFFAOYSA-N
CSID:2300238, http://www.chemspider.com/Chemical-Structure.2300238.html (accessed 09:05, 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) = -4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.46 (Adapted Stein & Brown method) Melting Pt (deg C): 248.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-012 (Modified Grain method) Subcooled liquid VP: 2.85E-010 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): 1e+006 log Kow used: -4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 972.68 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 : 2.62E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.001E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.86 (KowWin est) Log Kaw used: -17.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7715 Biowin2 (Non-Linear Model) : 0.7585 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0089 (weeks ) Biowin4 (Primary Survey Model) : 3.8514 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2150 Biowin6 (MITI Non-Linear Model): 0.1193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0816 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): 3.8E-008 Pa (2.85E-010 mm Hg) Log Koa (Koawin est ): 13.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 78.9 Octanol/air (Koa) model: 3.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.4595 E-12 cm3/molecule-sec Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.649 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 : 10 Log Koc: 1.000 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: -4.86 (estimated) Volatilization from Water: Henry LC: 2.62E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.293E+016 hours (1.372E+015 days) Half-Life from Model Lake : 3.593E+017 hours (1.497E+016 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 3.24e-009 5.3 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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