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1-Ethyl-2-[(E)-(1-ethyl-2(1H)-quinolinylidene)methyl]quinolinium
CC[n+]1c(ccc2c1cccc2)/C=C/3\C=Cc4ccccc4N3CC
InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1
AGJZCWVTGOVGBS-UHFFFAOYSA-N
CSID:67992, http://www.chemspider.com/Chemical-Structure.67992.html (accessed 04:58, Apr 26, 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) = 6.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.78 (Adapted Stein & Brown method) Melting Pt (deg C): 193.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-009 (Modified Grain method) Subcooled liquid VP: 2.5E-007 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): 0.01951 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.28E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.408E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.60 (KowWin est) Log Kaw used: -6.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3864 Biowin2 (Non-Linear Model) : 0.0206 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2207 (months ) Biowin4 (Primary Survey Model) : 3.0873 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1465 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5208 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): 3.33E-005 Pa (2.5E-007 mm Hg) Log Koa (Koawin est ): 13.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.09 Octanol/air (Koa) model: 2.88 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.765 Mackay model : 0.878 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.5341 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.876 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.397E+006 Log Koc: 6.145 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 = 4.383 (BCF = 2.413e+004) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 8.28E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.28E+005 hours (5332 days) Half-Life from Model Lake : 1.396E+006 hours (5.817E+004 days) Removal In Wastewater Treatment: Total removal: 93.56 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.78 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 0.00221 0.208 1000 Water 1.84 1.44e+003 1000 Soil 32.1 2.88e+003 1000 Sediment 66.1 1.3e+004 0 Persistence Time: 4.41e+003 hr
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