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5-Cyano-1-cyclohexyl-4-methyl-1,2,3,6-tetrahydropyrrolo[3',2':5,6]pyrido[1,2-a][3,1]benzimidazol-11-ium
Cc1c2c([n+]3c4ccccc4[nH]c3c1C#N)N(CC2)C5CCCCC5
InChI=1S/C21H22N4/c1-14-16-11-12-24(15-7-3-2-4-8-15)21(16)25-19-10-6-5-9-18(19)23-20(25)17(14)13-22/h5-6,9-10,15H,2-4,7-8,11-12H2,1H3/p+1
AUGTXJREFUZFOJ-UHFFFAOYSA-O
CSID:1606404, http://www.chemspider.com/Chemical-Structure.1606404.html (accessed 17:39, Jul 6, 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) = 6.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.85 (Adapted Stein & Brown method) Melting Pt (deg C): 208.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-010 (Modified Grain method) Subcooled liquid VP: 4.67E-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): 0.001242 log Kow used: 6.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.865E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.36 (KowWin est) Log Kaw used: -12.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5671 Biowin2 (Non-Linear Model) : 0.4926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8449 (months ) Biowin4 (Primary Survey Model) : 2.7709 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2953 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0725 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): 6.23E-006 Pa (4.67E-008 mm Hg) Log Koa (Koawin est ): 19.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.482 Octanol/air (Koa) model: 4.05E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.946 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.0700 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.173E+004 Log Koc: 4.714 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 = 4.200 (BCF = 1.584e+004) log Kow used: 6.36 (estimated) Volatilization from Water: Henry LC: 3.4E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.135E+011 hours (1.306E+010 days) Half-Life from Model Lake : 3.42E+012 hours (1.425E+011 days) Removal In Wastewater Treatment: Total removal: 93.21 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.43 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 2.2e-007 1.06 1000 Water 1.75 1.44e+003 1000 Soil 46.1 2.88e+003 1000 Sediment 52.2 1.3e+004 0 Persistence Time: 5.71e+003 hr
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