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1-(4-Methoxyphenyl)-4-[2-nitro-5-(1-pyrrolidinyl)phenyl]piperazine
COc1ccc(cc1)N2CCN(CC2)c3cc(ccc3[N+](=O)[O-])N4CCCC4
InChI=1S/C21H26N4O3/c1-28-19-7-4-17(5-8-19)23-12-14-24(15-13-23)21-16-18(22-10-2-3-11-22)6-9-20(21)25(26)27/h4-9,16H,2-3,10-15H2,1H3
ZAUVVIJJXLKREQ-UHFFFAOYSA-N
CSID:2179814, http://www.chemspider.com/Chemical-Structure.2179814.html (accessed 17:31, Apr 25, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.69 (Adapted Stein & Brown method) Melting Pt (deg C): 286.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-018 (Modified Grain method) Subcooled liquid VP: 2.01E-015 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): 21.85 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.292 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.796E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -20.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0811 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5292 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5076 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2815 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.3559 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): 2.68E-013 Pa (2.01E-015 mm Hg) Log Koa (Koawin est ): 23.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+007 Octanol/air (Koa) model: 5.51E+010 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 = 259.0500 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.728 Min 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 : 5.214E+005 Log Koc: 5.717 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 = 1.327 (BCF = 21.25) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 4.65E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.466E+019 hours (1.027E+018 days) Half-Life from Model Lake : 2.69E+020 hours (1.121E+019 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 1.13e-007 0.991 1000 Water 10.4 4.32e+003 1000 Soil 89.5 8.64e+003 1000 Sediment 0.122 3.89e+004 0 Persistence Time: 5.21e+003 hr
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