Methyl 1-methyl-9H-beta-carboline-3-carboxylate
Cc1c2c(cc(n1)C(=O)OC)c3ccccc3[nH]2
InChI=1S/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3
LIAUJQLOCLVMMH-UHFFFAOYSA-N
CSID:4453380, http://www.chemspider.com/Chemical-Structure.4453380.html (accessed 08:11, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.67 (Adapted Stein & Brown method) Melting Pt (deg C): 153.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.47E-007 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 13.39 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 309.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.236E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -9.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4737 Biowin2 (Non-Linear Model) : 0.6701 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3845 (weeks-months) Biowin4 (Primary Survey Model) : 3.5344 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2329 Biowin6 (MITI Non-Linear Model): 0.0616 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4427 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): 0.0026 Pa (1.95E-005 mm Hg) Log Koa (Koawin est ): 12.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00115 Octanol/air (Koa) model: 0.655 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.04 Mackay model : 0.0845 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.6600 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.215 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0623 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1462 Log Koc: 3.165 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.275 (BCF = 18.85) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 3.41E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.661E+008 hours (1.109E+007 days) Half-Life from Model Lake : 2.903E+009 hours (1.21E+008 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 2.92e-005 2.43 1000 Water 15.4 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.144 8.1e+003 0 Persistence Time: 1.67e+003 hr
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