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Methyl 5-chloro-3-({[3-(2-ethoxy-2-oxoethyl)-2-oxo-1-piperazinyl]acetyl}amino)-1H-indole-2-carboxylate
CCOC(=O)CC1C(=O)N(CCN1)CC(=O)Nc2c3cc(ccc3[nH]c2C(=O)OC)Cl
InChI=1S/C20H23ClN4O6/c1-3-31-16(27)9-14-19(28)25(7-6-22-14)10-15(26)24-17-12-8-11(21)4-5-13(12)23-18(17)20(29)30-2/h4-5,8,14,22-23H,3,6-7,9-10H2,1-2H3,(H,24,26)
OCFOHZUFMPCGLJ-UHFFFAOYSA-N
CSID:2594291, http://www.chemspider.com/Chemical-Structure.2594291.html (accessed 12:08, Jun 10, 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) = 0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.06 (Adapted Stein & Brown method) Melting Pt (deg C): 290.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-015 (Modified Grain method) Subcooled liquid VP: 1.34E-012 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): 64.6 log Kow used: 0.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 90536 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 : 9.35E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.396E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.06 (KowWin est) Log Kaw used: -19.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2730 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1926 (months ) Biowin4 (Primary Survey Model) : 3.9439 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5766 Biowin6 (MITI Non-Linear Model): 0.0912 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7490 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): 1.79E-010 Pa (1.34E-012 mm Hg) Log Koa (Koawin est ): 19.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+004 Octanol/air (Koa) model: 7.38E+006 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 = 149.8748 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.856 Hrs 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 : 5933 Log Koc: 3.773 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.683E-002 L/mol-sec Kb Half-Life at pH 8: 141.167 days Kb Half-Life at pH 7: 3.865 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.06 (estimated) Volatilization from Water: Henry LC: 9.35E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.33E+018 hours (5.54E+016 days) Half-Life from Model Lake : 1.451E+019 hours (6.044E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.52e-008 1.71 1000 Water 48.7 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
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