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4-(3-Chlorophenyl)-1-methylpyridinium
C[N+]1=CC=C(C=C1)C2=CC(=CC=C2)Cl
InChI=1S/C12H11ClN/c1-14-7-5-10(6-8-14)11-3-2-4-12(13)9-11/h2-9H,1H3/q+1
IVHUXZMSMHJSMX-UHFFFAOYSA-N
CSID:8352123, http://www.chemspider.com/Chemical-Structure.8352123.html (accessed 18:01, May 21, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.15 (Adapted Stein & Brown method) Melting Pt (deg C): 86.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000199 (Modified Grain method) Subcooled liquid VP: 0.000781 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): 25.45 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 234.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.56E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.106E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -3.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4677 Biowin2 (Non-Linear Model) : 0.1286 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5403 (weeks-months) Biowin4 (Primary Survey Model) : 3.3871 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1755 Biowin6 (MITI Non-Linear Model): 0.0677 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4092 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): 0.104 Pa (0.000781 mm Hg) Log Koa (Koawin est ): 7.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.88E-005 Octanol/air (Koa) model: 4.04E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00104 Mackay model : 0.0023 Octanol/air (Koa) model: 0.000323 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.9925 E-12 cm3/molecule-sec Half-Life = 3.574 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 42.892 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00167 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3270 Log Koc: 3.515 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 = 2.195 (BCF = 156.8) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 8.56E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 99.31 hours (4.138 days) Half-Life from Model Lake : 1203 hours (50.14 days) Removal In Wastewater Treatment: Total removal: 20.76 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.13 percent Total to Air: 0.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.69 85.8 1000 Water 16.9 900 1000 Soil 79.1 1.8e+003 1000 Sediment 2.27 8.1e+003 0 Persistence Time: 1.1e+003 hr
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