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- Double-bond stereo
Ethyl 4-({(3Z)-3-[(3,5-dichlorophenyl)imino]-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)CN2c3ccccc3/C(=N/c4cc(cc(c4)Cl)Cl)/C2=O
InChI=1S/C22H22Cl2N4O3/c1-2-31-22(30)27-9-7-26(8-10-27)14-28-19-6-4-3-5-18(19)20(21(28)29)25-17-12-15(23)11-16(24)13-17/h3-6,11-13H,2,7-10,14H2,1H3/b25-20-
UTDPTRAULVZYQL-QQTULTPQSA-N
CSID:1054070, http://www.chemspider.com/Chemical-Structure.1054070.html (accessed 00:18, May 17, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.55 (Adapted Stein & Brown method) Melting Pt (deg C): 248.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-012 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 2.865 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.556 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 : 4.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.225E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -9.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2475 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4107 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9625 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4140 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7868 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): 3.77E-008 Pa (2.83E-010 mm Hg) Log Koa (Koawin est ): 12.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 79.5 Octanol/air (Koa) model: 1.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.0673 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.787 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 : 1.651E+005 Log Koc: 5.218 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.684 (BCF = 48.33) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 4.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.994E+008 hours (1.248E+007 days) Half-Life from Model Lake : 3.266E+009 hours (1.361E+008 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.0127 1.57 1000 Water 8.2 4.32e+003 1000 Soil 91.5 8.64e+003 1000 Sediment 0.299 3.89e+004 0 Persistence Time: 4.42e+003 hr
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