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3-Hydroxy-1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]pyridinium
O=C(c2c1ccccc1nc2C)C[n+]3cccc(O)c3
InChI=1S/C16H14N2O2/c1-11-16(13-6-2-3-7-14(13)17-11)15(20)10-18-8-4-5-12(19)9-18/h2-9H,10H2,1H3,(H-,17,19,20)/p+1
OPOBMOTYVLTYAO-UHFFFAOYSA-O
CSID:7066692, http://www.chemspider.com/Chemical-Structure.7066692.html (accessed 20:00, May 15, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.12 (Adapted Stein & Brown method) Melting Pt (deg C): 189.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-009 (Modified Grain method) Subcooled liquid VP: 8.09E-008 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): 196.9 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 102.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.751E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -13.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7976 Biowin2 (Non-Linear Model) : 0.5611 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5675 (weeks-months) Biowin4 (Primary Survey Model) : 3.4110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2555 Biowin6 (MITI Non-Linear Model): 0.1023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5843 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): 1.08E-005 Pa (8.09E-008 mm Hg) Log Koa (Koawin est ): 16.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.278 Octanol/air (Koa) model: 3.32E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.0703 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.721 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.204E+004 Log Koc: 4.506 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 = 0.248 (BCF = 1.769) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 3.78E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.532E+012 hours (1.055E+011 days) Half-Life from Model Lake : 2.763E+013 hours (1.151E+012 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 4.86e-008 1.44 1000 Water 18.1 900 1000 Soil 81.8 1.8e+003 1000 Sediment 0.109 8.1e+003 0 Persistence Time: 1.58e+003 hr
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