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Methyl 3-({[3-(ethoxycarbonyl)-1-piperidinyl]acetyl}amino)-4-methoxy-1H-indole-2-carboxylate
CCOC(=O)C1CCCN(C1)CC(=O)Nc2c3c(cccc3OC)[nH]c2C(=O)OC
InChI=1S/C21H27N3O6/c1-4-30-20(26)13-7-6-10-24(11-13)12-16(25)23-18-17-14(8-5-9-15(17)28-2)22-19(18)21(27)29-3/h5,8-9,13,22H,4,6-7,10-12H2,1-3H3,(H,23,25)
LWSUMVPTRTXSMU-UHFFFAOYSA-N
CSID:3061191, http://www.chemspider.com/Chemical-Structure.3061191.html (accessed 13:05, May 30, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.72 (Adapted Stein & Brown method) Melting Pt (deg C): 251.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.18E-013 (Modified Grain method) Subcooled liquid VP: 2.08E-010 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): 46.46 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1862.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.489E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -18.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0340 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1899 (months ) Biowin4 (Primary Survey Model) : 3.6979 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6107 Biowin6 (MITI Non-Linear Model): 0.2368 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1986 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): 2.77E-008 Pa (2.08E-010 mm Hg) Log Koa (Koawin est ): 20.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 108 Octanol/air (Koa) model: 4.81E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.3275 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.642 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7523 Log Koc: 3.876 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.162E-002 L/mol-sec Kb Half-Life at pH 8: 192.766 days Kb Half-Life at pH 7: 5.278 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.842 (BCF = 6.953) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 1.25E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.57E+016 hours (3.988E+015 days) Half-Life from Model Lake : 1.044E+018 hours (4.35E+016 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 6.53e-010 0.855 1000 Water 23.2 1.44e+003 1000 Soil 76.8 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.9e+003 hr
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