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5-Bromo-N-[2-(4-morpholinyl)ethyl]-2-furamide
c1cc(oc1C(=O)NCCN2CCOCC2)Br
InChI=1S/C11H15BrN2O3/c12-10-2-1-9(17-10)11(15)13-3-4-14-5-7-16-8-6-14/h1-2H,3-8H2,(H,13,15)
RMXPJGCXJQUVMT-UHFFFAOYSA-N
CSID:691119, http://www.chemspider.com/Chemical-Structure.691119.html (accessed 15:00, Apr 27, 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) = 0.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.34 (Adapted Stein & Brown method) Melting Pt (deg C): 171.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-007 (Modified Grain method) Subcooled liquid VP: 4.4E-006 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): 4180 log Kow used: 0.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.1727e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.72E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.298E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.53 (KowWin est) Log Kaw used: -12.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1504 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0756 (months ) Biowin4 (Primary Survey Model) : 3.1645 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2145 Biowin6 (MITI Non-Linear Model): 0.0607 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6828 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): 0.000587 Pa (4.4E-006 mm Hg) Log Koa (Koawin est ): 12.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00511 Octanol/air (Koa) model: 2.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.156 Mackay model : 0.29 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.9542 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.694 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 112.5 Log Koc: 2.051 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: 0.53 (estimated) Volatilization from Water: Henry LC: 8.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.169E+011 hours (4.871E+009 days) Half-Life from Model Lake : 1.275E+012 hours (5.314E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.21e-007 1.39 1000 Water 47.1 1.44e+003 1000 Soil 52.8 2.88e+003 1000 Sediment 0.0947 1.3e+004 0 Persistence Time: 1.21e+003 hr
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