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1-(2-Chloro-4-nitrophenyl)-4-methylpiperazine
CN1CCN(CC1)c2ccc(cc2Cl)[N+](=O)[O-]
InChI=1S/C11H14ClN3O2/c1-13-4-6-14(7-5-13)11-3-2-9(15(16)17)8-10(11)12/h2-3,8H,4-7H2,1H3
UFFIYCVVTWWGGH-UHFFFAOYSA-N
CSID:2114520, http://www.chemspider.com/Chemical-Structure.2114520.html (accessed 20:19, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.54 (Adapted Stein & Brown method) Melting Pt (deg C): 138.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-006 (Modified Grain method) Subcooled liquid VP: 0.000103 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): 1165 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1466.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.108E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -8.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2722 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7483 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6291 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2957 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7759 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): 0.0137 Pa (0.000103 mm Hg) Log Koa (Koawin est ): 10.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000218 Octanol/air (Koa) model: 0.0137 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00783 Mackay model : 0.0172 Octanol/air (Koa) model: 0.523 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.3488 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.113 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0125 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 771.9 Log Koc: 2.888 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 = 1.008 (BCF = 10.18) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 7.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.288E+007 hours (5.366E+005 days) Half-Life from Model Lake : 1.405E+008 hours (5.854E+006 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 0.000271 2.23 1000 Water 17.8 4.32e+003 1000 Soil 82.1 8.64e+003 1000 Sediment 0.098 3.89e+004 0 Persistence Time: 3.66e+003 hr
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