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- Double-bond stereo
(2E)-3-(4-Chlorophenyl)-1-{4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}-2-propen-1-one
c1cc(ccc1/C=C/C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCOCC4)[N+](=O)[O-])Cl
InChI=1S/C23H25ClN4O4/c24-19-4-1-18(2-5-19)3-8-23(29)27-11-9-25(10-12-27)20-6-7-21(28(30)31)22(17-20)26-13-15-32-16-14-26/h1-8,17H,9-16H2/b8-3+
IHBNFJKYLUBWKS-FPYGCLRLSA-N
CSID:4763709, http://www.chemspider.com/Chemical-Structure.4763709.html (accessed 04:41, Jun 1, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.82 (Adapted Stein & Brown method) Melting Pt (deg C): 254.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-013 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 0.5986 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9517 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.04E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.289E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -15.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5052 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2407 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5345 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6425 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.5303 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): 1.81E-008 Pa (1.36E-010 mm Hg) Log Koa (Koawin est ): 19.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 165 Octanol/air (Koa) model: 2.93E+006 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 = 340.3474 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 343.0074 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 22.627 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 22.452 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 : 4.363E+004 Log Koc: 4.640 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 = 1.971 (BCF = 93.52) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 6.04E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.072E+014 hours (8.634E+012 days) Half-Life from Model Lake : 2.26E+015 hours (9.418E+013 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 1.24e-007 0.733 1000 Water 4.88 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.488 3.89e+004 0 Persistence Time: 7.53e+003 hr
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