Methyl N-(9H-beta-carbolin-3-ylcarbonyl)glycinate
COC(=O)CNC(=O)c1cc2c3ccccc3[nH]c2cn1
InChI=1S/C15H13N3O3/c1-21-14(19)8-17-15(20)12-6-10-9-4-2-3-5-11(9)18-13(10)7-16-12/h2-7,18H,8H2,1H3,(H,17,20)
KRSQNSNAAQYQQW-UHFFFAOYSA-N
CSID:113099, http://www.chemspider.com/Chemical-Structure.113099.html (accessed 07:52, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.51 (Adapted Stein & Brown method) Melting Pt (deg C): 209.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-010 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 62.71 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46707 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.806E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -15.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6087 Biowin2 (Non-Linear Model) : 0.9013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3100 (weeks-months) Biowin4 (Primary Survey Model) : 3.7463 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2477 Biowin6 (MITI Non-Linear Model): 0.0554 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1771 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): 5.65E-006 Pa (4.24E-008 mm Hg) Log Koa (Koawin est ): 16.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.531 Octanol/air (Koa) model: 9.27E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.7140 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.989 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 425.9 Log Koc: 2.629 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.217E-001 L/mol-sec Kb Half-Life at pH 8: 36.181 days Kb Half-Life at pH 7: 0.991 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.453 (BCF = 2.836) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 2.05E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.807E+013 hours (2.003E+012 days) Half-Life from Model Lake : 5.244E+014 hours (2.185E+013 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 7.01e-009 1.98 1000 Water 32.9 900 1000 Soil 67 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
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