Ethyl 1-formamido-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate
CCOC(=O)c1ccc2c(c1)c3c([nH]2)C(CCC3)NC=O
InChI=1S/C16H18N2O3/c1-2-21-16(20)10-6-7-13-12(8-10)11-4-3-5-14(17-9-19)15(11)18-13/h6-9,14,18H,2-5H2,1H3,(H,17,19)
MXEQDRYQXJDDCX-UHFFFAOYSA-N
CSID:2117468, http://www.chemspider.com/Chemical-Structure.2117468.html (accessed 23:33, Apr 19, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.63 (Adapted Stein & Brown method) Melting Pt (deg C): 207.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.22E-010 (Modified Grain method) Subcooled liquid VP: 5.32E-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): 161.7 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 975.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.449E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -12.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.164 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0502 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5776 (weeks-months) Biowin4 (Primary Survey Model) : 3.8005 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3791 Biowin6 (MITI Non-Linear Model): 0.2713 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2285 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): 7.09E-006 Pa (5.32E-008 mm Hg) Log Koa (Koawin est ): 15.164 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.423 Octanol/air (Koa) model: 358 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.939 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.7027 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.824 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2726 Log Koc: 3.435 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 = 1.067 (BCF = 11.66) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 3.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.03E+011 hours (1.262E+010 days) Half-Life from Model Lake : 3.305E+012 hours (1.377E+011 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 6.79e-007 1.65 1000 Water 18.4 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.56e+003 hr
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