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1-Ethoxy-2-methylquinolinium
CCO[n+]1c(ccc2c1cccc2)C
InChI=1S/C12H14NO/c1-3-14-13-10(2)8-9-11-6-4-5-7-12(11)13/h4-9H,3H2,1-2H3/q+1
GQRBNABCXRJFMF-UHFFFAOYSA-N
CSID:1726205, http://www.chemspider.com/Chemical-Structure.1726205.html (accessed 01:47, Apr 27, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.15 (Adapted Stein & Brown method) Melting Pt (deg C): 82.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000443 (Modified Grain method) Subcooled liquid VP: 0.00157 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): 82.15 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 680.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.336E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7126 Biowin2 (Non-Linear Model) : 0.7135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7083 (weeks-months) Biowin4 (Primary Survey Model) : 3.5076 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2927 Biowin6 (MITI Non-Linear Model): 0.1928 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1619 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): 0.209 Pa (0.00157 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000517 Mackay model : 0.00115 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.5923 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.508 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.79E+004 Log Koc: 4.253 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 = 1.812 (BCF = 64.81) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 1.34E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 602.8 hours (25.12 days) Half-Life from Model Lake : 6691 hours (278.8 days) Removal In Wastewater Treatment: Total removal: 8.68 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.29 7.02 1000 Water 18.5 900 1000 Soil 80.4 1.8e+003 1000 Sediment 0.763 8.1e+003 0 Persistence Time: 1.05e+003 hr
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