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1-{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}-2,2-dimethyl-1-propanone
Cc1cc(n(n1)c2cc(ccc2[N+](=O)[O-])N3CCN(CC3)C(=O)C(C)(C)C)C
InChI=1S/C20H27N5O3/c1-14-12-15(2)24(21-14)18-13-16(6-7-17(18)25(27)28)22-8-10-23(11-9-22)19(26)20(3,4)5/h6-7,12-13H,8-11H2,1-5H3
AQZNGDJITRWSNP-UHFFFAOYSA-N
CSID:2199044, http://www.chemspider.com/Chemical-Structure.2199044.html (accessed 15:47, Apr 27, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.30 (Adapted Stein & Brown method) Melting Pt (deg C): 223.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.66E-011 (Modified Grain method) Subcooled liquid VP: 7.46E-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): 2.172 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.142 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.322E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -16.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1893 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5069 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8101 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3169 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1990 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): 9.95E-007 Pa (7.46E-009 mm Hg) Log Koa (Koawin est ): 19.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02 Octanol/air (Koa) model: 1.28E+007 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 = 247.6516 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.518 Hrs 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 : 7826 Log Koc: 3.894 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 = 1.869 (BCF = 73.9) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 1.03E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.116E+015 hours (4.65E+013 days) Half-Life from Model Lake : 1.217E+016 hours (5.073E+014 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 3.38e-010 1.04 1000 Water 5.25 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.366 3.89e+004 0 Persistence Time: 7.31e+003 hr
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