- Charge
1-[2-Oxo-2-(1H-pyrrol-2-yl)ethyl]-4-(3-pentanyl)pyridinium
O=C(c1cccn1)C[n+]2ccc(cc2)C(CC)CC
InChI=1S/C16H20N2O/c1-3-13(4-2)14-7-10-18(11-8-14)12-16(19)15-6-5-9-17-15/h5-11,13H,3-4,12H2,1-2H3/p+1
AXAYUENMOWTBKQ-UHFFFAOYSA-O
CSID:7169722, http://www.chemspider.com/Chemical-Structure.7169722.html (accessed 13:57, Mar 29, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.80 (Adapted Stein & Brown method) Melting Pt (deg C): 136.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-006 (Modified Grain method) Subcooled liquid VP: 2.05E-005 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): 21.36 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 792.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.457E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -8.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6865 Biowin2 (Non-Linear Model) : 0.3725 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5331 (weeks-months) Biowin4 (Primary Survey Model) : 3.3857 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2611 Biowin6 (MITI Non-Linear Model): 0.1625 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3864 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): 0.00273 Pa (2.05E-005 mm Hg) Log Koa (Koawin est ): 11.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0011 Octanol/air (Koa) model: 0.171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0381 Mackay model : 0.0807 Octanol/air (Koa) model: 0.932 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.4205 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.195 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0594 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.946E+004 Log Koc: 4.289 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 = 1.168 (BCF = 14.72) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 1.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.097E+006 hours (3.374E+005 days) Half-Life from Model Lake : 8.833E+007 hours (3.68E+006 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.000891 2.39 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.883 8.1e+003 0 Persistence Time: 1.83e+003 hr
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