Try beta.chemspider
N-[2-(1,3-Benzodioxol-5-yl)-2-(4-methyl-1-piperazinyl)ethyl]-N'-[2-(4-morpholinyl)ethyl]ethanediamide
CN1CCN(CC1)C(CNC(=O)C(=O)NCCN2CCOCC2)c3ccc4c(c3)OCO4
InChI=1S/C22H33N5O5/c1-25-6-8-27(9-7-25)18(17-2-3-19-20(14-17)32-16-31-19)15-24-22(29)21(28)23-4-5-26-10-12-30-13-11-26/h2-3,14,18H,4-13,15-16H2,1H3,(H,23,28)(H,24,29)
HWLTYRZQDZPAOQ-UHFFFAOYSA-N
CSID:18430826, http://www.chemspider.com/Chemical-Structure.18430826.html (accessed 14:13, May 21, 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) = -1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.92 (Adapted Stein & Brown method) Melting Pt (deg C): 289.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-015 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 845.2 log Kow used: -1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.157E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.23 (KowWin est) Log Kaw used: -24.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2555 Biowin2 (Non-Linear Model) : 0.0275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2124 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8934 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1125 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.7604 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): 1.92E-010 Pa (1.44E-012 mm Hg) Log Koa (Koawin est ): 23.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+004 Octanol/air (Koa) model: 5.69E+010 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 = 416.4343 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.493 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 : 398.1 Log Koc: 2.600 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: -1.23 (estimated) Volatilization from Water: Henry LC: 6.21E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.995E+023 hours (8.31E+021 days) Half-Life from Model Lake : 2.176E+024 hours (9.066E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7.34e-014 0.616 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight