6-(Dodecyloxy)nicotinic acid
CCCCCCCCCCCCOc1ccc(cn1)C(=O)O
InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-22-17-13-12-16(15-19-17)18(20)21/h12-13,15H,2-11,14H2,1H3,(H,20,21)
XQCVYNSWJRJCIE-UHFFFAOYSA-N
CSID:2873224, http://www.chemspider.com/Chemical-Structure.2873224.html (accessed 03:29, Apr 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) = 6.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.67 (Adapted Stein & Brown method) Melting Pt (deg C): 170.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-008 (Modified Grain method) Subcooled liquid VP: 1.96E-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): 0.02448 log Kow used: 6.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.016E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.62 (KowWin est) Log Kaw used: -7.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8638 Biowin2 (Non-Linear Model) : 0.9712 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6337 (weeks-months) Biowin4 (Primary Survey Model) : 3.7394 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9049 Biowin6 (MITI Non-Linear Model): 0.8872 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5230 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): 0.000261 Pa (1.96E-006 mm Hg) Log Koa (Koawin est ): 13.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0115 Octanol/air (Koa) model: 14.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.293 Mackay model : 0.479 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.6801 E-12 cm3/molecule-sec Half-Life = 0.417 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.998 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8666 Log Koc: 3.938 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 = 1.750 (BCF = 56.23) log Kow used: 6.62 (estimated) Volatilization from Water: Henry LC: 1.73E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.934E+005 hours (2.473E+004 days) Half-Life from Model Lake : 6.474E+006 hours (2.697E+005 days) Removal In Wastewater Treatment: Total removal: 93.58 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.80 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 0.00867 10 1000 Water 2.08 900 1000 Soil 41.7 1.8e+003 1000 Sediment 56.2 8.1e+003 0 Persistence Time: 3.79e+003 hr
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