- Charge
1-(2-Oxopropyl)-4-(1-pyrrolidinyl)pyridinium
CC(=O)C[n+]1ccc(cc1)N2CCCC2
InChI=1S/C12H17N2O/c1-11(15)10-13-8-4-12(5-9-13)14-6-2-3-7-14/h4-5,8-9H,2-3,6-7,10H2,1H3/q+1
YLPXPEUSGAJNKX-UHFFFAOYSA-N
CSID:2602278, http://www.chemspider.com/Chemical-Structure.2602278.html (accessed 09:13, Apr 18, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.87 (Adapted Stein & Brown method) Melting Pt (deg C): 94.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000209 (Modified Grain method) Subcooled liquid VP: 0.000983 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): 2997 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6705e+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 : 1.25E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.884E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -7.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4514 Biowin2 (Non-Linear Model) : 0.0703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4682 (weeks-months) Biowin4 (Primary Survey Model) : 3.2413 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2959 Biowin6 (MITI Non-Linear Model): 0.1778 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5460 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): 0.131 Pa (0.000983 mm Hg) Log Koa (Koawin est ): 8.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.29E-005 Octanol/air (Koa) model: 0.000103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000826 Mackay model : 0.00183 Octanol/air (Koa) model: 0.00816 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.0967 E-12 cm3/molecule-sec Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.911 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 161.2 Log Koc: 2.207 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 = 0.325 (BCF = 2.115) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 1.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.711E+005 hours (2.796E+004 days) Half-Life from Model Lake : 7.321E+006 hours (3.05E+005 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 0.0145 5.82 1000 Water 36.3 900 1000 Soil 63.6 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight