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5-(3,5-Dimethyl-1-piperazinyl)-N-[2-(4-ethylphenoxy)ethyl]-2-nitroaniline
CCc1ccc(cc1)OCCNc2cc(ccc2[N+](=O)[O-])N3CC(NC(C3)C)C
InChI=1S/C22H30N4O3/c1-4-18-5-8-20(9-6-18)29-12-11-23-21-13-19(7-10-22(21)26(27)28)25-14-16(2)24-17(3)15-25/h5-10,13,16-17,23-24H,4,11-12,14-15H2,1-3H3
OZGLGMXBKISLNB-UHFFFAOYSA-N
CSID:2131478, http://www.chemspider.com/Chemical-Structure.2131478.html (accessed 04:29, May 22, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.79 (Adapted Stein & Brown method) Melting Pt (deg C): 222.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.87E-011 (Modified Grain method) Subcooled liquid VP: 7.68E-009 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): 1.211 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41948 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.542E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -12.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1542 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6506 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8199 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5088 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5130 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): 1.02E-006 Pa (7.68E-009 mm Hg) Log Koa (Koawin est ): 17.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93 Octanol/air (Koa) model: 8.11E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 367.5967 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.950 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.353E+005 Log Koc: 5.372 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 = 3.286 (BCF = 1930) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 1.12E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.044E+011 hours (4.348E+009 days) Half-Life from Model Lake : 1.138E+012 hours (4.743E+010 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 2.61e-006 0.698 1000 Water 2.58 4.32e+003 1000 Soil 78.9 8.64e+003 1000 Sediment 18.5 3.89e+004 0 Persistence Time: 9.97e+003 hr
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