Try beta.chemspider
- Charge
1-(Carboxymethyl)pyridinium
c1cc[n+](cc1)CC(=O)O
InChI=1S/C7H7NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-5H,6H2/p+1
GJJPLKJBULCRQI-UHFFFAOYSA-O
CSID:72652, http://www.chemspider.com/Chemical-Structure.72652.html (accessed 04:12, May 15, 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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.77 (Adapted Stein & Brown method) Melting Pt (deg C): 72.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00294 (Modified Grain method) Subcooled liquid VP: 0.00818 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): 2.809e+005 log Kow used: -0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 1.12E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.903E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.14 (KowWin est) Log Kaw used: -7.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7545 Biowin2 (Non-Linear Model) : 0.8442 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2585 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0340 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5728 Biowin6 (MITI Non-Linear Model): 0.6687 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5717 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.09 Pa (0.00818 mm Hg) Log Koa (Koawin est ): 7.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E-006 Octanol/air (Koa) model: 3.88E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.93E-005 Mackay model : 0.00022 Octanol/air (Koa) model: 0.00031 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5905 E-12 cm3/molecule-sec Half-Life = 6.725 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 80.699 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00016 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.18 Log Koc: 1.418 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 = 0.500 (BCF = 3.162) log Kow used: -0.14 (estimated) Volatilization from Water: Henry LC: 1.12E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.144E+005 hours (2.56E+004 days) Half-Life from Model Lake : 6.703E+006 hours (2.793E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0392 161 1000 Water 34.2 208 1000 Soil 65.7 416 1000 Sediment 0.0595 1.87e+003 0 Persistence Time: 387 hr
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