Try beta.chemspider
1-{4-[3-(4-Morpholinyl)-4-nitrophenyl]-1-piperazinyl}-1-propanone
CCC(=O)N1CCN(CC1)c2ccc(c(c2)N3CCOCC3)[N+](=O)[O-]
InChI=1S/C17H24N4O4/c1-2-17(22)20-7-5-18(6-8-20)14-3-4-15(21(23)24)16(13-14)19-9-11-25-12-10-19/h3-4,13H,2,5-12H2,1H3
DHAIFDXBZFQKIN-UHFFFAOYSA-N
CSID:2240118, http://www.chemspider.com/Chemical-Structure.2240118.html (accessed 03:33, Jul 5, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.39 (Adapted Stein & Brown method) Melting Pt (deg C): 204.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9E-010 (Modified Grain method) Subcooled liquid VP: 7.2E-008 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): 188.2 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2747.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.192E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -13.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2711 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6872 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8564 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3212 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6528 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): 9.6E-006 Pa (7.2E-008 mm Hg) Log Koa (Koawin est ): 15.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.313 Octanol/air (Koa) model: 281 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 321.8383 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.929 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 669.8 Log Koc: 2.826 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 = 0.325 (BCF = 2.114) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 4.58E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.386E+012 hours (9.942E+010 days) Half-Life from Model Lake : 2.603E+013 hours (1.085E+012 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 5.81e-008 0.798 1000 Water 41.4 4.32e+003 1000 Soil 58.5 8.64e+003 1000 Sediment 0.0994 3.89e+004 0 Persistence Time: 1.9e+003 hr
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