N-(4-Methoxy-2-nitrophenyl)-2-{4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-1-piperazinyl}acetamide
Cn1cc(cn1)S(=O)(=O)N2CCN(CC2)CC(=O)Nc3ccc(cc3[N+](=O)[O-])OC
InChI=1S/C17H22N6O6S/c1-20-11-14(10-18-20)30(27,28)22-7-5-21(6-8-22)12-17(24)19-15-4-3-13(29-2)9-16(15)23(25)26/h3-4,9-11H,5-8,12H2,1-2H3,(H,19,24)
ZJPZRARVDGZALT-UHFFFAOYSA-N
CSID:12538125, http://www.chemspider.com/Chemical-Structure.12538125.html (accessed 18:04, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.44 (Adapted Stein & Brown method) Melting Pt (deg C): 278.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.52E-015 (Modified Grain method) Subcooled liquid VP: 6.03E-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): 37.61 log Kow used: -0.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.37E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.460E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.03 (KowWin est) Log Kaw used: -17.521 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3706 Biowin2 (Non-Linear Model) : 0.0470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6935 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1013 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3726 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9331 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): 8.04E-010 Pa (6.03E-012 mm Hg) Log Koa (Koawin est ): 17.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.73E+003 Octanol/air (Koa) model: 7.6E+004 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 = 125.2553 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.025 Hrs 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 : 668.6 Log Koc: 2.825 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 = 0.500 (BCF = 3.162) log Kow used: -0.03 (estimated) Volatilization from Water: Henry LC: 7.37E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.663E+016 hours (6.931E+014 days) Half-Life from Model Lake : 1.815E+017 hours (7.561E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.93e-007 2.05 1000 Water 53.2 4.32e+003 1000 Soil 46.7 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.53e+003 hr
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