Try beta.chemspider
Methyl 9H-beta-carboline-3-carboxylate
COC(=O)c1cc2c3ccccc3[nH]c2cn1
InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3
UKHFPVCOXBJPIN-UHFFFAOYSA-N
CSID:96873, http://www.chemspider.com/Chemical-Structure.96873.html (accessed 06:13, May 8, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.07 (Adapted Stein & Brown method) Melting Pt (deg C): 143.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-006 (Modified Grain method) Subcooled liquid VP: 3.72E-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): 46.79 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 976.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.489E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -9.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4257 Biowin2 (Non-Linear Model) : 0.5819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4903 (weeks-months) Biowin4 (Primary Survey Model) : 3.6232 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2414 Biowin6 (MITI Non-Linear Model): 0.0755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7190 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): 0.00496 Pa (3.72E-005 mm Hg) Log Koa (Koawin est ): 11.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000605 Octanol/air (Koa) model: 0.203 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0214 Mackay model : 0.0462 Octanol/air (Koa) model: 0.942 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.2989 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.153 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0338 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 884.2 Log Koc: 2.947 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 = 0.854 (BCF = 7.143) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 3.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.85E+008 hours (1.187E+007 days) Half-Life from Model Lake : 3.109E+009 hours (1.295E+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 3.02e-005 2.31 1000 Water 22.7 900 1000 Soil 77.2 1.8e+003 1000 Sediment 0.0896 8.1e+003 0 Persistence Time: 1.43e+003 hr
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