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- Double-bond stereo
Ethyl 1-({(3Z)-3-[(3-bromo-4-methylphenyl)imino]-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)CN2c3ccccc3/C(=N/c4ccc(c(c4)Br)C)/C2=O
InChI=1S/C24H26BrN3O3/c1-3-31-24(30)17-10-12-27(13-11-17)15-28-21-7-5-4-6-19(21)22(23(28)29)26-18-9-8-16(2)20(25)14-18/h4-9,14,17H,3,10-13,15H2,1-2H3/b26-22-
LZPFVHDVGSVHDV-ROMGYVFFSA-N
CSID:1054146, http://www.chemspider.com/Chemical-Structure.1054146.html (accessed 17:05, Apr 29, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.13 (Adapted Stein & Brown method) Melting Pt (deg C): 248.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-012 (Modified Grain method) Subcooled liquid VP: 2.9E-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): 0.2518 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7302 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 : 3.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.734E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -9.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6403 Biowin2 (Non-Linear Model) : 0.3959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7491 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0732 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1130 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1428 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): 3.87E-008 Pa (2.9E-010 mm Hg) Log Koa (Koawin est ): 14.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 77.6 Octanol/air (Koa) model: 25.2 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 = 145.0112 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.885 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 : 1.553E+005 Log Koc: 5.191 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 = 2.504 (BCF = 319.2) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 3.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.746E+008 hours (1.561E+007 days) Half-Life from Model Lake : 4.086E+009 hours (1.703E+008 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 0.0104 1.77 1000 Water 5.28 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 3.44 3.89e+004 0 Persistence Time: 5.64e+003 hr
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