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4-Methoxy-2-{[4-(4-nitrobenzyl)-1-piperazinyl]methyl}phenol
COc1ccc(c(c1)CN2CCN(CC2)Cc3ccc(cc3)[N+](=O)[O-])O
InChI=1S/C19H23N3O4/c1-26-18-6-7-19(23)16(12-18)14-21-10-8-20(9-11-21)13-15-2-4-17(5-3-15)22(24)25/h2-7,12,23H,8-11,13-14H2,1H3
RQPGSGXJPDMBHZ-UHFFFAOYSA-N
CSID:974698, http://www.chemspider.com/Chemical-Structure.974698.html (accessed 14:09, May 17, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.10 (Adapted Stein & Brown method) Melting Pt (deg C): 207.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.64E-011 (Modified Grain method) Subcooled liquid VP: 6.66E-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): 702.4 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.115E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -16.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1096 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7284 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7645 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4235 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5113 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): 8.88E-007 Pa (6.66E-009 mm Hg) Log Koa (Koawin est ): 18.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38 Octanol/air (Koa) model: 1.03E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.4694 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.881E+005 Log Koc: 5.274 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 = 1.192 (BCF = 15.57) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 1.68E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.589E+014 hours (2.745E+013 days) Half-Life from Model Lake : 7.187E+015 hours (2.995E+014 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 9.25e-010 1.11 1000 Water 12.9 4.32e+003 1000 Soil 87 8.64e+003 1000 Sediment 0.108 3.89e+004 0 Persistence Time: 4.55e+003 hr
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