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2,3-Diethyl-6-methyl-8H-pyridazino[1',6':1,2]pyrido[4,3-b]indol-5-ium
n4[n+]3c(cc2c(c1c(cccc1)n2)c3cc(c4CC)CC)C
InChI=1S/C19H19N3/c1-4-13-11-18-19-14-8-6-7-9-16(14)20-17(19)10-12(3)22(18)21-15(13)5-2/h6-11H,4-5H2,1-3H3/p+1
XZNGNQAWANJVDQ-UHFFFAOYSA-O
CSID:8848036, http://www.chemspider.com/Chemical-Structure.8848036.html (accessed 01:23, Jul 7, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.85 (Adapted Stein & Brown method) Melting Pt (deg C): 199.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-009 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 0.0144 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.61883 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.56E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.386E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -10.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1160 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5336 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5209 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1716 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5110 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): 1.87E-005 Pa (1.4E-007 mm Hg) Log Koa (Koawin est ): 16.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.161 Octanol/air (Koa) model: 4.7E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.853 Mackay model : 0.928 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.9772 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.834 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.293E+005 Log Koc: 5.360 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 = 3.697 (BCF = 4977) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 6.56E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.521E+009 hours (6.337E+007 days) Half-Life from Model Lake : 1.659E+010 hours (6.913E+008 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 7e-006 1.67 1000 Water 1.6 4.32e+003 1000 Soil 66 8.64e+003 1000 Sediment 32.4 3.89e+004 0 Persistence Time: 1.19e+004 hr
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