Try beta.chemspider
N-[2-(2-Furyl)-2-(4-morpholinyl)ethyl]-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]ethanediamide
c1cc(oc1)C(CNC(=O)C(=O)NCCCN2CCCC2=O)N3CCOCC3
InChI=1S/C19H28N4O5/c24-17-5-1-7-23(17)8-3-6-20-18(25)19(26)21-14-15(16-4-2-11-28-16)22-9-12-27-13-10-22/h2,4,11,15H,1,3,5-10,12-14H2,(H,20,25)(H,21,26)
DNCAKXWUBHYZSK-UHFFFAOYSA-N
CSID:18423568, http://www.chemspider.com/Chemical-Structure.18423568.html (accessed 15:58, May 12, 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) = -1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.71 (Adapted Stein & Brown method) Melting Pt (deg C): 278.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-015 (Modified Grain method) Subcooled liquid VP: 5.93E-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): 1629 log Kow used: -1.16 (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 : 2.11E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.958E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.16 (KowWin est) Log Kaw used: -21.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6385 Biowin2 (Non-Linear Model) : 0.4644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9058 (months ) Biowin4 (Primary Survey Model) : 3.6001 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1918 Biowin6 (MITI Non-Linear Model): 0.0432 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1890 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): 7.91E-010 Pa (5.93E-012 mm Hg) Log Koa (Koawin est ): 19.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.79E+003 Octanol/air (Koa) model: 1.97E+007 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 = 307.0724 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.079 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 343 Log Koc: 2.535 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: -1.16 (estimated) Volatilization from Water: Henry LC: 2.11E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.497E+019 hours (2.29E+018 days) Half-Life from Model Lake : 5.997E+020 hours (2.499E+019 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 7.33e-011 0.836 1000 Water 49.5 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight