2-(Diethylamino)ethyl nicotinate
CCN(CC)CCOC(=O)c1cccnc1
InChI=1S/C12H18N2O2/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11/h5-7,10H,3-4,8-9H2,1-2H3
JVWOCHRRAWHKLT-UHFFFAOYSA-N
CSID:64710, http://www.chemspider.com/Chemical-Structure.64710.html (accessed 10:30, Mar 28, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.60 (Adapted Stein & Brown method) Melting Pt (deg C): 85.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00137 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 156 @ 10 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.548e+004 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2549e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-011 atm-m3/mole Group Method: 1.44E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.573E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -8.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4561 Biowin2 (Non-Linear Model) : 0.5177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3792 (weeks-months) Biowin4 (Primary Survey Model) : 3.4492 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5076 Biowin6 (MITI Non-Linear Model): 0.3758 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1372 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): 0.183 Pa (0.00137 mm Hg) Log Koa (Koawin est ): 9.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E-005 Octanol/air (Koa) model: 0.00238 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000593 Mackay model : 0.00131 Octanol/air (Koa) model: 0.16 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.3487 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.332 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1191 Log Koc: 3.076 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.004E-002 L/mol-sec Kb Half-Life at pH 8: 160.318 days Kb Half-Life at pH 7: 4.389 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.316 (BCF = 2.069) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 1.44E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.062E+007 hours (2.526E+006 days) Half-Life from Model Lake : 6.613E+008 hours (2.755E+007 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000174 2.66 1000 Water 36.2 900 1000 Soil 63.8 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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