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1-(3-Fluoro-4-{4-[2-(4-methyl-1-piperidinyl)-5-nitrobenzoyl]-1-piperazinyl}phenyl)-1-propanone
CCC(=O)c1ccc(c(c1)F)N2CCN(CC2)C(=O)c3cc(ccc3N4CCC(CC4)C)[N+](=O)[O-]
InChI=1S/C26H31FN4O4/c1-3-25(32)19-4-6-24(22(27)16-19)29-12-14-30(15-13-29)26(33)21-17-20(31(34)35)5-7-23(21)28-10-8-18(2)9-11-28/h4-7,16-18H,3,8-15H2,1-2H3
PPSXUJHLEZNINP-UHFFFAOYSA-N
CSID:2159492, http://www.chemspider.com/Chemical-Structure.2159492.html (accessed 10:00, May 19, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.25 (Adapted Stein & Brown method) Melting Pt (deg C): 261.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-013 (Modified Grain method) Subcooled liquid VP: 5.71E-011 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): 0.01339 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.018E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -16.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7908 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9700 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6638 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5492 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.1138 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): 7.61E-009 Pa (5.71E-011 mm Hg) Log Koa (Koawin est ): 21.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 394 Octanol/air (Koa) model: 5.53E+008 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 = 136.1069 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.943 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 : 8.768E+004 Log Koc: 4.943 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 = 2.472 (BCF = 296.5) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 1.76E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.308E+014 hours (3.045E+013 days) Half-Life from Model Lake : 7.972E+015 hours (3.322E+014 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 6.67e-008 1.89 1000 Water 2.52 4.32e+003 1000 Soil 78.1 8.64e+003 1000 Sediment 19.3 3.89e+004 0 Persistence Time: 1.01e+004 hr
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