N-(3-Pyridinylmethyl)-9-octadecen-1-amine
CCCCCCCCC=CCCCCCCCCNCc1cccnc1
InChI=1S/C24H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-22-24-19-18-21-26-23-24/h9-10,18-19,21,23,25H,2-8,11-17,20,22H2,1H3
FGVFRXOIUOAUSH-UHFFFAOYSA-N
CSID:17237849, http://www.chemspider.com/Chemical-Structure.17237849.html (accessed 01:54, Apr 20, 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) = 8.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.67 (Adapted Stein & Brown method) Melting Pt (deg C): 164.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-008 (Modified Grain method) Subcooled liquid VP: 9.92E-007 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): 0.1288 log Kow used: 8.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021822 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.330E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.12 (KowWin est) Log Kaw used: -5.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6845 Biowin2 (Non-Linear Model) : 0.3169 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5153 (weeks-months) Biowin4 (Primary Survey Model) : 3.6240 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3763 Biowin6 (MITI Non-Linear Model): 0.1549 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1109 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): 0.000132 Pa (9.92E-007 mm Hg) Log Koa (Koawin est ): 13.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0227 Octanol/air (Koa) model: 4.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.45 Mackay model : 0.645 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.8469 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 166.4469 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.808 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.771 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.783E+007 Log Koc: 7.251 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 = 1.770 (BCF = 58.84) log Kow used: 8.12 (estimated) Volatilization from Water: Henry LC: 1.91E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5807 hours (242 days) Half-Life from Model Lake : 6.351E+004 hours (2646 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0136 0.916 1000 Water 1.91 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.12e+003 hr
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