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N-[2-(3-Methylphenoxy)ethyl]-5-(4-methyl-1-piperazinyl)-2-nitroaniline
Cc1cccc(c1)OCCNc2cc(ccc2[N+](=O)[O-])N3CCN(CC3)C
InChI=1S/C20H26N4O3/c1-16-4-3-5-18(14-16)27-13-8-21-19-15-17(6-7-20(19)24(25)26)23-11-9-22(2)10-12-23/h3-7,14-15,21H,8-13H2,1-2H3
YUASKPYMGRGXGC-UHFFFAOYSA-N
CSID:2131179, http://www.chemspider.com/Chemical-Structure.2131179.html (accessed 03:50, Jul 4, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.55 (Adapted Stein & Brown method) Melting Pt (deg C): 207.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-010 (Modified Grain method) Subcooled liquid VP: 5.34E-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): 16.14 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.888E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -12.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1915 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4334 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5291 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4325 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1749 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): 7.12E-006 Pa (5.34E-008 mm Hg) Log Koa (Koawin est ): 16.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.421 Octanol/air (Koa) model: 6.5E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 347.5464 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.159 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.648E+004 Log Koc: 4.752 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 = 2.427 (BCF = 267.2) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.06E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.063E+011 hours (4.43E+009 days) Half-Life from Model Lake : 1.16E+012 hours (4.832E+010 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 4.2e-007 0.739 1000 Water 3.99 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.01 3.89e+004 0 Persistence Time: 8.16e+003 hr
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