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1-[(Benzoylamino)methyl]pyridinium
c1ccc(cc1)C(=O)NC[n+]2ccccc2
InChI=1S/C13H12N2O/c16-13(12-7-3-1-4-8-12)14-11-15-9-5-2-6-10-15/h1-10H,11H2/p+1
OOSACUGLZATXBH-UHFFFAOYSA-O
CSID:747122, http://www.chemspider.com/Chemical-Structure.747122.html (accessed 00:11, Jun 17, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.46 (Adapted Stein & Brown method) Melting Pt (deg C): 147.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.41E-007 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 1261 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25652 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.93E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.426E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -9.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9843 Biowin2 (Non-Linear Model) : 0.9887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6957 (weeks-months) Biowin4 (Primary Survey Model) : 3.7504 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3359 Biowin6 (MITI Non-Linear Model): 0.2471 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4419 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): 0.00151 Pa (1.13E-005 mm Hg) Log Koa (Koawin est ): 11.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00199 Octanol/air (Koa) model: 0.0318 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0671 Mackay model : 0.137 Octanol/air (Koa) model: 0.718 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.4441 E-12 cm3/molecule-sec Half-Life = 0.935 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.216 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3011 Log Koc: 3.479 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 = 0.627 (BCF = 4.236) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 9.93E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.61E+007 hours (3.588E+006 days) Half-Life from Model Lake : 9.393E+008 hours (3.914E+007 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.000115 22.4 1000 Water 28.5 900 1000 Soil 71.4 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr
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