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1,4-Piperazinediylbis{[4-(4-morpholinylmethyl)phenyl]methanone}
c1cc(ccc1CN2CCOCC2)C(=O)N3CCN(CC3)C(=O)c4ccc(cc4)CN5CCOCC5
InChI=1S/C28H36N4O4/c33-27(25-5-1-23(2-6-25)21-29-13-17-35-18-14-29)31-9-11-32(12-10-31)28(34)26-7-3-24(4-8-26)22-30-15-19-36-20-16-30/h1-8H,9-22H2
JBEDDZUBJSDODH-UHFFFAOYSA-N
CSID:942796, http://www.chemspider.com/Chemical-Structure.942796.html (accessed 13:04, May 4, 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) = -0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.81 (Adapted Stein & Brown method) Melting Pt (deg C): 281.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-015 (Modified Grain method) Subcooled liquid VP: 4.09E-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): 65.69 log Kow used: -0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73819 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.851E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.26 (KowWin est) Log Kaw used: -21.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1719 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4752 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9524 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4758 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.1822 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): 5.45E-010 Pa (4.09E-012 mm Hg) Log Koa (Koawin est ): 20.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.5E+003 Octanol/air (Koa) model: 1.63E+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 = 356.6845 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.591 Min 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 : 6904 Log Koc: 3.839 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: -0.26 (estimated) Volatilization from Water: Henry LC: 2.02E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.433E+019 hours (2.68E+018 days) Half-Life from Model Lake : 7.018E+020 hours (2.924E+019 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 7.97e-011 0.72 1000 Water 53.5 4.32e+003 1000 Soil 46.4 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.52e+003 hr
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