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1,3-Diphenyl-1,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium
c1ccc(cc1)c2cn(c3[n+]2CCCCC3)c4ccccc4
InChI=1S/C20H21N2/c1-4-10-17(11-5-1)19-16-22(18-12-6-2-7-13-18)20-14-8-3-9-15-21(19)20/h1-2,4-7,10-13,16H,3,8-9,14-15H2/q+1
CBRIVXLHOMASMJ-UHFFFAOYSA-N
CSID:3679485, http://www.chemspider.com/Chemical-Structure.3679485.html (accessed 08:08, May 17, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.19 (Adapted Stein & Brown method) Melting Pt (deg C): 184.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-009 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 0.0992 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.531E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -5.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9211 Biowin2 (Non-Linear Model) : 0.9564 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5310 (weeks-months) Biowin4 (Primary Survey Model) : 3.3729 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0322 Biowin6 (MITI Non-Linear Model): 0.0252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3791 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): 1.37E-005 Pa (1.03E-007 mm Hg) Log Koa (Koawin est ): 12.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.218 Octanol/air (Koa) model: 0.259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.888 Mackay model : 0.946 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.5058 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.434 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.961E+005 Log Koc: 5.471 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 = 3.952 (BCF = 8962) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 2.54E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.915E+004 hours (1631 days) Half-Life from Model Lake : 4.272E+005 hours (1.78E+004 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 0.0446 2.87 1000 Water 3.81 900 1000 Soil 37 1.8e+003 1000 Sediment 59.1 8.1e+003 0 Persistence Time: 2.6e+003 hr
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