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4-(Dimethylamino)-1-(2-propyn-1-yl)pyridinium
CN(C)c1cc[n+](cc1)CC#C
InChI=1S/C10H13N2/c1-4-7-12-8-5-10(6-9-12)11(2)3/h1,5-6,8-9H,7H2,2-3H3/q+1
YGKFQKOTNDCHPQ-UHFFFAOYSA-N
CSID:3722088, http://www.chemspider.com/Chemical-Structure.3722088.html (accessed 01:54, May 3, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 242.33 (Adapted Stein & Brown method) Melting Pt (deg C): 48.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0239 (Modified Grain method) Subcooled liquid VP: 0.0394 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): 2207 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0672e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.297E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -4.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4655 Biowin2 (Non-Linear Model) : 0.1819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5881 (weeks-months) Biowin4 (Primary Survey Model) : 3.3271 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2308 Biowin6 (MITI Non-Linear Model): 0.1172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7536 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): 5.25 Pa (0.0394 mm Hg) Log Koa (Koawin est ): 6.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.71E-007 Octanol/air (Koa) model: 6.32E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.06E-005 Mackay model : 4.57E-005 Octanol/air (Koa) model: 5.06E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.6414 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.592 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 3.32E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 444.9 Log Koc: 2.648 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 = 0.640 (BCF = 4.363) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 5.22E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1425 hours (59.4 days) Half-Life from Model Lake : 1.566E+004 hours (652.4 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.212 3.18 1000 Water 36.5 900 1000 Soil 63.2 1.8e+003 1000 Sediment 0.109 8.1e+003 0 Persistence Time: 729 hr
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