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N-{2-[4-(2,3-Dihydro-1,4-benzodioxin-5-yl)-1-piperazinyl]propyl}-2-pyridinamine
CC(CNc1ccccn1)N2CCN(CC2)c3cccc4c3OCCO4
InChI=1S/C20H26N4O2/c1-16(15-22-19-7-2-3-8-21-19)23-9-11-24(12-10-23)17-5-4-6-18-20(17)26-14-13-25-18/h2-8,16H,9-15H2,1H3,(H,21,22)
WGNFRNVIFIRYDD-UHFFFAOYSA-N
CSID:11222443, http://www.chemspider.com/Chemical-Structure.11222443.html (accessed 06:08, Jun 1, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.74 (Adapted Stein & Brown method) Melting Pt (deg C): 197.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-009 (Modified Grain method) Subcooled liquid VP: 1.88E-007 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): 176.6 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9032.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.02E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.659E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -15.688 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0438 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4409 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7875 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1377 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2019 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): 2.51E-005 Pa (1.88E-007 mm Hg) Log Koa (Koawin est ): 18.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.12 Octanol/air (Koa) model: 1.09E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.812 Mackay model : 0.905 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 355.7947 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.645 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.228E+004 Log Koc: 4.626 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 = 1.578 (BCF = 37.81) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 5.02E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.196E+014 hours (9.149E+012 days) Half-Life from Model Lake : 2.395E+015 hours (9.981E+013 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 7.71e-011 0.721 1000 Water 7.12 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 0.181 3.89e+004 0 Persistence Time: 6.37e+003 hr
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