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2-Furyl-N-[4-(1-pyrrolidinyl)benzyl]methanaminium
o1c(ccc1)C[NH2+]Cc3ccc(N2CCCC2)cc3
InChI=1S/C16H20N2O/c1-2-10-18(9-1)15-7-5-14(6-8-15)12-17-13-16-4-3-11-19-16/h3-8,11,17H,1-2,9-10,12-13H2/p+1
FAGFYEALUHUBAB-UHFFFAOYSA-O
CSID:6758734, http://www.chemspider.com/Chemical-Structure.6758734.html (accessed 07:25, Apr 23, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.84 (Adapted Stein & Brown method) Melting Pt (deg C): 131.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.59E-006 (Modified Grain method) Subcooled liquid VP: 6.53E-005 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): 166.3 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1167.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.134E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -7.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.921 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5741 Biowin2 (Non-Linear Model) : 0.1487 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4023 (weeks-months) Biowin4 (Primary Survey Model) : 3.2332 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0770 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2242 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): 0.00871 Pa (6.53E-005 mm Hg) Log Koa (Koawin est ): 10.921 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000345 Octanol/air (Koa) model: 0.0205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0123 Mackay model : 0.0268 Octanol/air (Koa) model: 0.621 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.8567 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.030 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.271E+004 Log Koc: 4.356 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 = 2.118 (BCF = 131.3) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 1.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.996E+005 hours (2.915E+004 days) Half-Life from Model Lake : 7.632E+006 hours (3.18E+005 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.00793 0.868 1000 Water 12.7 900 1000 Soil 85.9 1.8e+003 1000 Sediment 1.34 8.1e+003 0 Persistence Time: 1.61e+003 hr
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