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1-Butyl-4-(4-hydroxy-2,6-dimethylphenyl)pyridinium
Oc2cc(c(c1cc[n+](cc1)CCCC)c(c2)C)C
InChI=1S/C17H21NO/c1-4-5-8-18-9-6-15(7-10-18)17-13(2)11-16(19)12-14(17)3/h6-7,9-12H,4-5,8H2,1-3H3/p+1
HPJAUTMMEJUDSK-UHFFFAOYSA-O
CSID:9684023, http://www.chemspider.com/Chemical-Structure.9684023.html (accessed 11:29, Jul 1, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.55 (Adapted Stein & Brown method) Melting Pt (deg C): 143.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-007 (Modified Grain method) Subcooled liquid VP: 2.59E-006 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): 2.983 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26414 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.855E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -6.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9591 Biowin2 (Non-Linear Model) : 0.9636 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8376 (weeks ) Biowin4 (Primary Survey Model) : 3.6496 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2946 Biowin6 (MITI Non-Linear Model): 0.1488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7186 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): 0.000345 Pa (2.59E-006 mm Hg) Log Koa (Koawin est ): 12.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00869 Octanol/air (Koa) model: 0.278 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.239 Mackay model : 0.41 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.1959 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.768 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.876E+004 Log Koc: 4.769 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 = 3.307 (BCF = 2026) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 3.42E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.741E+005 hours (1.142E+004 days) Half-Life from Model Lake : 2.99E+006 hours (1.246E+005 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.0417 1.54 1000 Water 13.1 360 1000 Soil 63.9 720 1000 Sediment 22.9 3.24e+003 0 Persistence Time: 803 hr
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