(2-Methoxyphenyl)(4-{4-nitro-3-[(3-pyridinylmethyl)amino]phenyl}-1-piperazinyl)methanone
COc1ccccc1C(=O)N2CCN(CC2)c3ccc(c(c3)NCc4cccnc4)[N+](=O)[O-]
InChI=1S/C24H25N5O4/c1-33-23-7-3-2-6-20(23)24(30)28-13-11-27(12-14-28)19-8-9-22(29(31)32)21(15-19)26-17-18-5-4-10-25-16-18/h2-10,15-16,26H,11-14,17H2,1H3
WHKYMBQRRIEGEZ-UHFFFAOYSA-N
CSID:2246701, http://www.chemspider.com/Chemical-Structure.2246701.html (accessed 06:07, Apr 19, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.64 (Adapted Stein & Brown method) Melting Pt (deg C): 262.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-013 (Modified Grain method) Subcooled liquid VP: 4.66E-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): 132.6 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.151E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -18.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.676 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0221 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3244 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9612 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6469 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0961 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): 6.21E-009 Pa (4.66E-011 mm Hg) Log Koa (Koawin est ): 21.676 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 483 Octanol/air (Koa) model: 1.16E+009 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 = 255.3042 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.503 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.956E+005 Log Koc: 5.291 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 = 1.434 (BCF = 27.15) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 3.04E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.074E+017 hours (1.698E+016 days) Half-Life from Model Lake : 4.445E+018 hours (1.852E+017 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 2.49e-010 1.01 1000 Water 8.74 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 0.141 3.89e+004 0 Persistence Time: 5.73e+003 hr
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