- Charge
1-{2-[4-(Benzoylamino)phenyl]-2-oxoethyl}-3-(phenylcarbamoyl)pyridinium
c1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)C[n+]3cccc(c3)C(=O)Nc4ccccc4
InChI=1S/C27H21N3O3/c31-25(20-13-15-24(16-14-20)29-26(32)21-8-3-1-4-9-21)19-30-17-7-10-22(18-30)27(33)28-23-11-5-2-6-12-23/h1-18H,19H2,(H-,28,29,31,32,33)/p+1
DBYNPBSEYSAOIS-UHFFFAOYSA-O
CSID:2359025, http://www.chemspider.com/Chemical-Structure.2359025.html (accessed 09:39, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 704.87 (Adapted Stein & Brown method) Melting Pt (deg C): 308.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.27E-017 (Modified Grain method) Subcooled liquid VP: 1.24E-013 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): 1.507 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49822 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.152E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -16.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.786 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2231 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1477 (months ) Biowin4 (Primary Survey Model) : 3.6164 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0181 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9469 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): 1.65E-011 Pa (1.24E-013 mm Hg) Log Koa (Koawin est ): 19.786 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+005 Octanol/air (Koa) model: 1.5E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.5506 E-12 cm3/molecule-sec Half-Life = 0.403 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.834 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.609E+004 Log Koc: 4.749 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 = 1.237 (BCF = 17.26) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 1.63E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.504E+014 hours (3.127E+013 days) Half-Life from Model Lake : 8.187E+015 hours (3.411E+014 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.000134 9.67 1000 Water 9.02 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.02 1.3e+004 0 Persistence Time: 2.85e+003 hr
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