Try beta.chemspider
- Charge
1-Allyl-2-[(1-ethyl-6-methyl-2(1H)-quinolinylidene)methyl]quinolinium
CCN1c2ccc(cc2C=CC1=Cc3ccc4ccccc4[n+]3CC=C)C
InChI=1S/C25H25N2/c1-4-16-27-23(13-11-20-8-6-7-9-24(20)27)18-22-14-12-21-17-19(3)10-15-25(21)26(22)5-2/h4,6-15,17-18H,1,5,16H2,2-3H3/q+1
SLIMSUOIUABFIO-UHFFFAOYSA-N
CSID:3720139, http://www.chemspider.com/Chemical-Structure.3720139.html (accessed 07:26, Apr 25, 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) = 7.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.11 (Adapted Stein & Brown method) Melting Pt (deg C): 205.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.55E-010 (Modified Grain method) Subcooled liquid VP: 6.91E-008 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): 0.00231 log Kow used: 7.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.052126 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.722E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.50 (KowWin est) Log Kaw used: -6.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4287 Biowin2 (Non-Linear Model) : 0.0252 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0884 (months ) Biowin4 (Primary Survey Model) : 2.9812 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1725 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9381 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): 9.21E-006 Pa (6.91E-008 mm Hg) Log Koa (Koawin est ): 13.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.326 Octanol/air (Koa) model: 21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.4393 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 117.839996 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.004 Min Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.172E+006 Log Koc: 6.620 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 = 4.121 (BCF = 1.322e+004) log Kow used: 7.50 (estimated) Volatilization from Water: Henry LC: 9.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.218E+005 hours (5074 days) Half-Life from Model Lake : 1.329E+006 hours (5.536E+004 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00205 0.201 1000 Water 1.45 1.44e+003 1000 Soil 30.1 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.65e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight