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1-{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}ethanone
CC(=O)N1CCN(CC1)c2ccc(c(c2)NCc3ccccc3)[N+](=O)[O-]
InChI=1S/C19H22N4O3/c1-15(24)21-9-11-22(12-10-21)17-7-8-19(23(25)26)18(13-17)20-14-16-5-3-2-4-6-16/h2-8,13,20H,9-12,14H2,1H3
PEVJOWTYIDYLMT-UHFFFAOYSA-N
CSID:2176606, http://www.chemspider.com/Chemical-Structure.2176606.html (accessed 01:31, Apr 26, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.00 (Adapted Stein & Brown method) Melting Pt (deg C): 215.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-010 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 30.85 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.874 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.736E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -14.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1730 Biowin2 (Non-Linear Model) : 0.0152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8244 (months ) Biowin4 (Primary Survey Model) : 3.0420 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5564 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4107 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): 2.59E-006 Pa (1.94E-008 mm Hg) Log Koa (Koawin est ): 16.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16 Octanol/air (Koa) model: 1.42E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.5766 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.826E+004 Log Koc: 4.451 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 = 1.352 (BCF = 22.51) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 1.98E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.567E+012 hours (2.319E+011 days) Half-Life from Model Lake : 6.073E+013 hours (2.53E+012 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 7.15e-008 1.01 1000 Water 12.9 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.155 1.3e+004 0 Persistence Time: 2.5e+003 hr
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