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1-[2-(4-Aminophenoxy)ethyl]pyrrolidinium
O(c1ccc(N)cc1)CC[NH+]2CCCC2
InChI=1S/C12H18N2O/c13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14/h3-6H,1-2,7-10,13H2/p+1
OTYZNDKWNPQQJP-UHFFFAOYSA-O
CSID:5743848, http://www.chemspider.com/Chemical-Structure.5743848.html (accessed 05:24, Jun 1, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.13 (Adapted Stein & Brown method) Melting Pt (deg C): 105.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.98E-005 (Modified Grain method) Subcooled liquid VP: 0.000368 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): 1.395e+004 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15140 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-011 atm-m3/mole Group Method: 1.44E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.164E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -8.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3422 Biowin2 (Non-Linear Model) : 0.1416 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2954 (weeks-months) Biowin4 (Primary Survey Model) : 3.2309 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2617 Biowin6 (MITI Non-Linear Model): 0.1315 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1484 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): 0.0491 Pa (0.000368 mm Hg) Log Koa (Koawin est ): 10.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.11E-005 Octanol/air (Koa) model: 0.00547 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0022 Mackay model : 0.00487 Octanol/air (Koa) model: 0.304 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.0088 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00354 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 543.7 Log Koc: 2.735 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 = 0.627 (BCF = 4.24) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 1.44E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.84E+006 hours (2.433E+005 days) Half-Life from Model Lake : 6.371E+007 hours (2.654E+006 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.0015 1.21 1000 Water 28.6 900 1000 Soil 71.3 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.27e+003 hr
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