Try beta.chemspider
2-Butyl-3-methyl-1-[4-(2-phenylethyl)-1-piperazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CCCCc1c(c(c2nc3ccccc3n2c1N4CCN(CC4)CCc5ccccc5)C#N)C
InChI=1S/C29H33N5/c1-3-4-12-24-22(2)25(21-30)28-31-26-13-8-9-14-27(26)34(28)29(24)33-19-17-32(18-20-33)16-15-23-10-6-5-7-11-23/h5-11,13-14H,3-4,12,15-20H2,1-2H3
ZFHIKNWOVUHUQF-UHFFFAOYSA-N
CSID:3569422, http://www.chemspider.com/Chemical-Structure.3569422.html (accessed 00:19, Jul 23, 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) = 7.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.34 (Adapted Stein & Brown method) Melting Pt (deg C): 283.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-015 (Modified Grain method) Subcooled liquid VP: 3.1E-012 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): 0.000281 log Kow used: 7.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0022431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.966E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.43 (KowWin est) Log Kaw used: -14.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8296 Biowin2 (Non-Linear Model) : 0.8973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7050 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6233 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4978 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3690 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): 4.13E-010 Pa (3.1E-012 mm Hg) Log Koa (Koawin est ): 22.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E+003 Octanol/air (Koa) model: 5.38E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.8112 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.760 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.579E+007 Log Koc: 7.198 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 = 4.218 (BCF = 1.65e+004) log Kow used: 7.43 (estimated) Volatilization from Water: Henry LC: 3E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.147E+013 hours (1.728E+012 days) Half-Life from Model Lake : 4.524E+014 hours (1.885E+013 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 1.61e-005 1.52 1000 Water 0.614 4.32e+003 1000 Soil 52.9 8.64e+003 1000 Sediment 46.5 3.89e+004 0 Persistence Time: 1.49e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight