Try beta.chemspider
Ethyl 4-{[(2,5-dimethyl-4-oxo-1-piperidinyl)acetyl]amino}-5-methoxy-1,2-dimethyl-1H-indole-3-carboxylate
CCOC(=O)c1c(n(c2c1c(c(cc2)OC)NC(=O)CN3CC(C(=O)CC3C)C)C)C
InChI=1S/C23H31N3O5/c1-7-31-23(29)20-15(4)25(5)16-8-9-18(30-6)22(21(16)20)24-19(28)12-26-11-13(2)17(27)10-14(26)3/h8-9,13-14H,7,10-12H2,1-6H3,(H,24,28)
ZXPNTKNDRGETDK-UHFFFAOYSA-N
CSID:2669057, http://www.chemspider.com/Chemical-Structure.2669057.html (accessed 21:31, Apr 26, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.69 (Adapted Stein & Brown method) Melting Pt (deg C): 261.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-013 (Modified Grain method) Subcooled liquid VP: 5.56E-011 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): 52.5 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 535.4 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 : 8.30E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.550E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -17.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9155 Biowin2 (Non-Linear Model) : 0.9787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9257 (months ) Biowin4 (Primary Survey Model) : 3.3608 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3559 Biowin6 (MITI Non-Linear Model): 0.0291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9183 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): 7.41E-009 Pa (5.56E-011 mm Hg) Log Koa (Koawin est ): 19.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 405 Octanol/air (Koa) model: 5.12E+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 = 382.8669 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.114 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 : 1.121E+004 Log Koc: 4.050 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 = 0.726 (BCF = 5.325) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 8.3E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.462E+016 hours (6.091E+014 days) Half-Life from Model Lake : 1.595E+017 hours (6.645E+015 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 1.85e-008 0.671 1000 Water 26.5 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.76e+003 hr
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