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(3-Methoxy-2-naphthyl){4-[4-nitro-3-(1-piperidinyl)phenyl]-1-piperazinyl}methanone
COc1cc2ccccc2cc1C(=O)N3CCN(CC3)c4ccc(c(c4)N5CCCCC5)[N+](=O)[O-]
InChI=1S/C27H30N4O4/c1-35-26-18-21-8-4-3-7-20(21)17-23(26)27(32)30-15-13-28(14-16-30)22-9-10-24(31(33)34)25(19-22)29-11-5-2-6-12-29/h3-4,7-10,17-19H,2,5-6,11-16H2,1H3
JLRLKXAIOVEVEJ-UHFFFAOYSA-N
CSID:2240245, http://www.chemspider.com/Chemical-Structure.2240245.html (accessed 20:22, May 1, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.76 (Adapted Stein & Brown method) Melting Pt (deg C): 276.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-014 (Modified Grain method) Subcooled liquid VP: 8.51E-012 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): 0.02031 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0094563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.458E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -14.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1481 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3589 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7612 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4832 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9361 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): 1.13E-009 Pa (8.51E-012 mm Hg) Log Koa (Koawin est ): 19.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64E+003 Octanol/air (Koa) model: 1.16E+007 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 = 313.5798 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.559 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 : 4.898E+005 Log Koc: 5.690 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 = 3.195 (BCF = 1566) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 5.94E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.147E+013 hours (8.947E+011 days) Half-Life from Model Lake : 2.342E+014 hours (9.76E+012 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 1.72e-005 0.819 1000 Water 2.8 4.32e+003 1000 Soil 81.7 8.64e+003 1000 Sediment 15.5 3.89e+004 0 Persistence Time: 9.61e+003 hr
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