- Double-bond stereo
4-{4-[(E)-(2-Oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]phenyl}-1-piperazinecarbaldehyde
c1ccc2c(c1)/C(=C\c3ccc(cc3)N4CCN(CC4)C=O)/C(=O)N2
InChI=1S/C20H19N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,13-14H,9-12H2,(H,21,25)/b18-13+
ZNFJBJDODKHWED-QGOAFFKASA-N
CSID:4510281, http://www.chemspider.com/Chemical-Structure.4510281.html (accessed 20:43, Nov 30, 2023)
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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.37 (Adapted Stein & Brown method) Melting Pt (deg C): 237.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.51E-012 (Modified Grain method) Subcooled liquid VP: 1.27E-009 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): 195.8 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 226.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.38E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.459E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -13.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8039 Biowin2 (Non-Linear Model) : 0.8076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0992 (months ) Biowin4 (Primary Survey Model) : 3.4896 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0396 Biowin6 (MITI Non-Linear Model): 0.0143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6915 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): 1.69E-007 Pa (1.27E-009 mm Hg) Log Koa (Koawin est ): 15.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.7 Octanol/air (Koa) model: 1.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 266.0406 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.947 Min Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs 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 : 7037 Log Koc: 3.847 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.743 (BCF = 5.53) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 4.38E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.441E+012 hours (1.017E+011 days) Half-Life from Model Lake : 2.663E+013 hours (1.109E+012 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 3.73e-006 0.512 1000 Water 26.1 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.77e+003 hr
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