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Ethyl 4-oxo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate
CCOC(=O)C2CCc3nc1ccccc1c3C2=O
InChI=1S/C15H15NO3/c1-2-19-15(18)10-7-8-12-13(14(10)17)9-5-3-4-6-11(9)16-12/h3-6,10,16H,2,7-8H2,1H3
VTIVCTQCNXXZBG-UHFFFAOYSA-N
CSID:10605005, http://www.chemspider.com/Chemical-Structure.10605005.html (accessed 01:42, Jul 4, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.45 (Adapted Stein & Brown method) Melting Pt (deg C): 155.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-007 (Modified Grain method) Subcooled liquid VP: 4.13E-006 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): 124.8 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.181E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -9.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8607 Biowin2 (Non-Linear Model) : 0.9723 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6735 (weeks-months) Biowin4 (Primary Survey Model) : 3.6147 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4673 Biowin6 (MITI Non-Linear Model): 0.3295 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0216 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): 0.000551 Pa (4.13E-006 mm Hg) Log Koa (Koawin est ): 12.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00545 Octanol/air (Koa) model: 0.76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.164 Mackay model : 0.304 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.9385 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 931.2 Log Koc: 2.969 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.477 (BCF = 3) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 3.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.854E+008 hours (1.189E+007 days) Half-Life from Model Lake : 3.114E+009 hours (1.297E+008 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 3.3e-005 1.48 1000 Water 15 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.154 8.1e+003 0 Persistence Time: 1.69e+003 hr
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