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1-[4-(4-Ethoxybenzyl)-1-piperazinyl]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CCCc1cc(n2c3ccccc3nc2c1C#N)N4CCN(CC4)Cc5ccc(cc5)OCC
InChI=1S/C28H31N5O/c1-3-7-22-18-27(33-26-9-6-5-8-25(26)30-28(33)24(22)19-29)32-16-14-31(15-17-32)20-21-10-12-23(13-11-21)34-4-2/h5-6,8-13,18H,3-4,7,14-17,20H2,1-2H3
CWJRPHJTAYFXLQ-UHFFFAOYSA-N
CSID:1261735, http://www.chemspider.com/Chemical-Structure.1261735.html (accessed 13:44, May 10, 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) = 6.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.79 (Adapted Stein & Brown method) Melting Pt (deg C): 283.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-015 (Modified Grain method) Subcooled liquid VP: 3.02E-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): 0.001158 log Kow used: 6.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012239 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 : 1.21E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.113E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.70 (KowWin est) Log Kaw used: -16.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.006 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6147 Biowin2 (Non-Linear Model) : 0.3992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4718 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5607 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3989 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7108 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): 4.03E-010 Pa (3.02E-012 mm Hg) Log Koa (Koawin est ): 23.006 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45E+003 Octanol/air (Koa) model: 2.49E+010 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 = 174.2745 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.736 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 : 3.611E+006 Log Koc: 6.558 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 = 4.457 (BCF = 2.865e+004) log Kow used: 6.70 (estimated) Volatilization from Water: Henry LC: 1.21E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.031E+015 hours (4.294E+013 days) Half-Life from Model Lake : 1.124E+016 hours (4.684E+014 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.88 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 6.88e-007 1.47 1000 Water 0.728 4.32e+003 1000 Soil 54.5 8.64e+003 1000 Sediment 44.8 3.89e+004 0 Persistence Time: 1.45e+004 hr
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