- Charge
5-Methoxy-1H-indole-2-carboxylate
COc1ccc2c(c1)cc([nH]2)C(=O)[O-]
InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)/p-1
YEBJVSLNUMZXRJ-UHFFFAOYSA-M
CSID:4246101, http://www.chemspider.com/Chemical-Structure.4246101.html (accessed 13:48, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.38 (Adapted Stein & Brown method) Melting Pt (deg C): 138.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-006 (Modified Grain method) Subcooled liquid VP: 3.27E-005 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): 918.4 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 307.19 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 : 1.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.410E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -10.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9653 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8064 (weeks ) Biowin4 (Primary Survey Model) : 3.6568 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7488 Biowin6 (MITI Non-Linear Model): 0.7814 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8184 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): 0.00436 Pa (3.27E-005 mm Hg) Log Koa (Koawin est ): 12.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000688 Octanol/air (Koa) model: 0.598 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0243 Mackay model : 0.0522 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.5248 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.842 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0382 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.11 Log Koc: 1.793 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: 2.02 (estimated) Volatilization from Water: Henry LC: 1.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.71E+008 hours (3.213E+007 days) Half-Life from Model Lake : 8.411E+009 hours (3.505E+008 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 2.07e-005 1.68 1000 Water 22.6 360 1000 Soil 77.3 720 1000 Sediment 0.0814 3.24e+003 0 Persistence Time: 712 hr
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