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1-Methyl-4-[(Z)-(1-methyl-2(1H)-quinolinylidene)methyl]quinolinium
C[n+]1ccc(c2c1cccc2)/C=C\3/C=Cc4ccccc4N3C
InChI=1S/C21H19N2/c1-22-14-13-17(19-8-4-6-10-21(19)22)15-18-12-11-16-7-3-5-9-20(16)23(18)2/h3-15H,1-2H3/q+1
WYCGNFFSEMIRHC-UHFFFAOYSA-N
CSID:13077830, http://www.chemspider.com/Chemical-Structure.13077830.html (accessed 07:37, Jun 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.57 (Adapted Stein & Brown method) Melting Pt (deg C): 178.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-008 (Modified Grain method) Subcooled liquid VP: 9.43E-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): 0.1969 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8416 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.70E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.842E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -6.716 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3997 Biowin2 (Non-Linear Model) : 0.0303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2827 (weeks-months) Biowin4 (Primary Survey Model) : 3.1278 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1618 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5728 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): 0.000126 Pa (9.43E-007 mm Hg) Log Koa (Koawin est ): 12.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0239 Octanol/air (Koa) model: 0.532 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.463 Mackay model : 0.656 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.9801 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.930 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): 0.56 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.741E+005 Log Koc: 5.573 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 = 3.626 (BCF = 4230) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 4.7E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.155E+005 hours (8981 days) Half-Life from Model Lake : 2.352E+006 hours (9.798E+004 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 0.00448 0.209 1000 Water 6.19 900 1000 Soil 44.4 1.8e+003 1000 Sediment 49.4 8.1e+003 0 Persistence Time: 2.08e+003 hr
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