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- Double-bond stereo
(2E)-1-{4-[3-(3,4-Dihydro-2(1H)-isoquinolinyl)-4-nitrophenyl]-1-piperazinyl}-3-phenyl-2-propen-1-one
c1ccc(cc1)/C=C/C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCc5ccccc5C4)[N+](=O)[O-]
InChI=1S/C28H28N4O3/c33-28(13-10-22-6-2-1-3-7-22)30-18-16-29(17-19-30)25-11-12-26(32(34)35)27(20-25)31-15-14-23-8-4-5-9-24(23)21-31/h1-13,20H,14-19,21H2/b13-10+
AIQOLHXZFQDCTK-JLHYYAGUSA-N
CSID:4761144, http://www.chemspider.com/Chemical-Structure.4761144.html (accessed 10:56, May 11, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.80 (Adapted Stein & Brown method) Melting Pt (deg C): 271.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-014 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 0.02238 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012892 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.67E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.769E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -14.719 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2018 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3775 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6291 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8142 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8988 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): 1.95E-009 Pa (1.46E-011 mm Hg) Log Koa (Koawin est ): 19.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+003 Octanol/air (Koa) model: 1.44E+007 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 = 286.0474 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 288.7074 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.922 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.674 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 5.498E+006 Log Koc: 6.740 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 = 3.191 (BCF = 1554) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 4.67E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.714E+013 hours (1.131E+012 days) Half-Life from Model Lake : 2.961E+014 hours (1.234E+013 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 7.66e-006 0.868 1000 Water 2.82 4.32e+003 1000 Soil 81.9 8.64e+003 1000 Sediment 15.3 3.89e+004 0 Persistence Time: 9.59e+003 hr
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