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- Double-bond stereo
(3-Nitrophenyl){4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanone
c1ccc(cc1)/C=C/CN2CCN(CC2)C(=O)c3cccc(c3)[N+](=O)[O-]
InChI=1S/C20H21N3O3/c24-20(18-9-4-10-19(16-18)23(25)26)22-14-12-21(13-15-22)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2/b8-5+
NECSOLNWRBGVFQ-VMPITWQZSA-N
CSID:1151657, http://www.chemspider.com/Chemical-Structure.1151657.html (accessed 06:20, May 9, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.49 (Adapted Stein & Brown method) Melting Pt (deg C): 212.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-010 (Modified Grain method) Subcooled liquid VP: 2.83E-008 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): 14.73 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.19E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.040E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -13.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4082 Biowin2 (Non-Linear Model) : 0.0978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9660 (months ) Biowin4 (Primary Survey Model) : 3.1547 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2644 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2625 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-006 Pa (2.83E-008 mm Hg) Log Koa (Koawin est ): 16.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.795 Octanol/air (Koa) model: 3.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.9299 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 186.5299 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.717 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.706E+004 Log Koc: 4.887 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 = 1.307 (BCF = 20.26) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 7.19E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.526E+012 hours (6.36E+010 days) Half-Life from Model Lake : 1.665E+013 hours (6.939E+011 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 1.79e-007 1.06 1000 Water 13.5 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 0.143 1.3e+004 0 Persistence Time: 2.45e+003 hr
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