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- Double-bond stereo
Ethyl 1-({(3E)-3-[(4-ethylphenyl)imino]-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)-4-piperidinecarboxylate
CCc1ccc(cc1)/N=C/2\c3ccccc3N(C2=O)CN4CCC(CC4)C(=O)OCC
InChI=1S/C25H29N3O3/c1-3-18-9-11-20(12-10-18)26-23-21-7-5-6-8-22(21)28(24(23)29)17-27-15-13-19(14-16-27)25(30)31-4-2/h5-12,19H,3-4,13-17H2,1-2H3/b26-23+
KPVYPDLNDMFHSV-WNAAXNPUSA-N
CSID:895082, http://www.chemspider.com/Chemical-Structure.895082.html (accessed 11:26, May 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.04 (Adapted Stein & Brown method) Melting Pt (deg C): 239.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-012 (Modified Grain method) Subcooled liquid VP: 9.04E-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): 1.418 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0454 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 : 1.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.682E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -9.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7816 Biowin2 (Non-Linear Model) : 0.8981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0284 (months ) Biowin4 (Primary Survey Model) : 3.3203 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0506 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0678 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): 1.21E-007 Pa (9.04E-010 mm Hg) Log Koa (Koawin est ): 13.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.9 Octanol/air (Koa) model: 3.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.6910 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.857 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.815E+005 Log Koc: 5.259 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.197 (BCF = 157.4) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 1.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.043E+008 hours (4.345E+006 days) Half-Life from Model Lake : 1.138E+009 hours (4.74E+007 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 0.029 1.71 1000 Water 11.8 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 1.96 1.3e+004 0 Persistence Time: 1.98e+003 hr
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