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{4-[3-(Isobutylamino)-4-nitrophenyl]-1-piperazinyl}(4-methylphenyl)methanone
Cc1ccc(cc1)C(=O)N2CCN(CC2)c3ccc(c(c3)NCC(C)C)[N+](=O)[O-]
InChI=1S/C22H28N4O3/c1-16(2)15-23-20-14-19(8-9-21(20)26(28)29)24-10-12-25(13-11-24)22(27)18-6-4-17(3)5-7-18/h4-9,14,16,23H,10-13,15H2,1-3H3
UEHUYHPXCCGJLL-UHFFFAOYSA-N
CSID:2256281, http://www.chemspider.com/Chemical-Structure.2256281.html (accessed 03:46, May 8, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.81 (Adapted Stein & Brown method) Melting Pt (deg C): 228.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-011 (Modified Grain method) Subcooled liquid VP: 3.79E-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): 0.543 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2497 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.383E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -13.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0796 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6346 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9078 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5935 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1174 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): 5.05E-007 Pa (3.79E-009 mm Hg) Log Koa (Koawin est ): 17.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.94 Octanol/air (Koa) model: 1.25E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.3292 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.696 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.701E+004 Log Koc: 4.756 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 = 2.702 (BCF = 503.3) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 1.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.253E+011 hours (3.855E+010 days) Half-Life from Model Lake : 1.009E+013 hours (4.206E+011 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 7.17e-007 0.99 1000 Water 3.66 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 4.58 3.89e+004 0 Persistence Time: 8.49e+003 hr
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