Try beta.chemspider
- Charge
2-{[2-(2-Fluorophenyl)ethyl]amino}-N-(2-furylmethyl)-N-methyl-2-oxoethanaminium
Fc1ccccc1CCNC(=O)C[NH+](C)Cc2occc2
InChI=1S/C16H19FN2O2/c1-19(11-14-6-4-10-21-14)12-16(20)18-9-8-13-5-2-3-7-15(13)17/h2-7,10H,8-9,11-12H2,1H3,(H,18,20)/p+1
LWZOYJVQLOINML-UHFFFAOYSA-O
CSID:6917025, http://www.chemspider.com/Chemical-Structure.6917025.html (accessed 07:06, May 19, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.96 (Adapted Stein & Brown method) Melting Pt (deg C): 175.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.64E-008 (Modified Grain method) Subcooled liquid VP: 2.04E-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): 127.9 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4354.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.685E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -9.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1411 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7668 (months ) Biowin4 (Primary Survey Model) : 3.2912 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0471 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6314 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): 0.000272 Pa (2.04E-006 mm Hg) Log Koa (Koawin est ): 12.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.011 Octanol/air (Koa) model: 0.601 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.285 Mackay model : 0.469 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.4366 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.650 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.377 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.143E+004 Log Koc: 4.711 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 = 1.138 (BCF = 13.73) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 2.45E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.072E+008 hours (1.697E+007 days) Half-Life from Model Lake : 4.442E+009 hours (1.851E+008 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 2.24e-005 1.3 1000 Water 16.1 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 0.113 1.3e+004 0 Persistence Time: 2.27e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight