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1-(1-Azepanyl)-4-cyano-2-ethyl-3-methyl-5H-pyrido[1,2-a][3,1]benzimidazol-10-ium
CCc1c(c(c2[nH]c3ccccc3[n+]2c1N4CCCCCC4)C#N)C
InChI=1S/C21H24N4/c1-3-16-15(2)17(14-22)20-23-18-10-6-7-11-19(18)25(20)21(16)24-12-8-4-5-9-13-24/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3/p+1
BAWLDBGZQJBBDC-UHFFFAOYSA-O
CSID:3385442, http://www.chemspider.com/Chemical-Structure.3385442.html (accessed 03:10, 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.94 (Adapted Stein & Brown method) Melting Pt (deg C): 207.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.66E-010 (Modified Grain method) Subcooled liquid VP: 4.93E-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): 0.0008382 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.438 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.963E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -12.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5661 Biowin2 (Non-Linear Model) : 0.4855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8404 (months ) Biowin4 (Primary Survey Model) : 2.7680 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3134 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1915 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): 6.57E-006 Pa (4.93E-008 mm Hg) Log Koa (Koawin est ): 19.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.456 Octanol/air (Koa) model: 2.76E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.2575 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.473E+005 Log Koc: 5.393 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 = 4.343 (BCF = 2.203e+004) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 7.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.385E+011 hours (5.77E+009 days) Half-Life from Model Lake : 1.511E+012 hours (6.295E+010 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 4.6e-007 1.12 1000 Water 1.55 1.44e+003 1000 Soil 44.7 2.88e+003 1000 Sediment 53.7 1.3e+004 0 Persistence Time: 5.88e+003 hr
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