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4-Cyano-2-isopropyl-3-methyl-1-(4-methylpiperazin-4-ium-1-yl)-5H-pyrido[1,2-a][3,1]benzimidazol-10-ium
Cc1c(c2[nH]c3ccccc3[n+]2c(c1C(C)C)N4CC[NH+](CC4)C)C#N
InChI=1S/C21H25N5/c1-14(2)19-15(3)16(13-22)20-23-17-7-5-6-8-18(17)26(20)21(19)25-11-9-24(4)10-12-25/h5-8,14H,9-12H2,1-4H3/p+2
WELCIUOZVMUYHU-UHFFFAOYSA-P
CSID:2557715, http://www.chemspider.com/Chemical-Structure.2557715.html (accessed 08:46, Jun 16, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.45 (Adapted Stein & Brown method) Melting Pt (deg C): 210.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-010 (Modified Grain method) Subcooled liquid VP: 3.58E-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): 0.2635 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1173.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.682E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -16.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.752 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3537 Biowin2 (Non-Linear Model) : 0.0763 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5525 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4583 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4356 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1451 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): 4.77E-006 Pa (3.58E-008 mm Hg) Log Koa (Koawin est ): 20.752 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.628 Octanol/air (Koa) model: 1.39E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 312.4115 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.651 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.453E+005 Log Koc: 5.162 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 = 2.919 (BCF = 829.4) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 2.17E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.037E+014 hours (2.099E+013 days) Half-Life from Model Lake : 5.494E+015 hours (2.289E+014 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 1.18e-010 0.822 1000 Water 3.35 4.32e+003 1000 Soil 88.5 8.64e+003 1000 Sediment 8.2 3.89e+004 0 Persistence Time: 8.86e+003 hr
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