Try beta.chemspider
11-[(2-Pyridinylmethyl)amino]-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile
c1ccc2c(c1)nc3n2c(c4c(c3C#N)CCCC4)NCc5ccccn5
InChI=1S/C22H19N5/c23-13-18-16-8-1-2-9-17(16)21(25-14-15-7-5-6-12-24-15)27-20-11-4-3-10-19(20)26-22(18)27/h3-7,10-12,25H,1-2,8-9,14H2
MWJFXWRUCLDVCS-UHFFFAOYSA-N
CSID:2411052, http://www.chemspider.com/Chemical-Structure.2411052.html (accessed 17:53, May 21, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.59 (Adapted Stein & Brown method) Melting Pt (deg C): 250.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.38E-013 (Modified Grain method) Subcooled liquid VP: 2.36E-010 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): 0.1018 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1482 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.828E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -16.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6073 Biowin2 (Non-Linear Model) : 0.5605 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8369 (months ) Biowin4 (Primary Survey Model) : 3.0084 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5207 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0550 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): 3.15E-008 Pa (2.36E-010 mm Hg) Log Koa (Koawin est ): 21.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 95.3 Octanol/air (Koa) model: 1.12E+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 = 35.3951 E-12 cm3/molecule-sec Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.626 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 : 8.28E+005 Log Koc: 5.918 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 = 3.527 (BCF = 3369) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 1.65E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.671E+014 hours (2.78E+013 days) Half-Life from Model Lake : 7.277E+015 hours (3.032E+014 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 3.35e-008 7.25 1000 Water 4.09 1.44e+003 1000 Soil 61.5 2.88e+003 1000 Sediment 34.4 1.3e+004 0 Persistence Time: 4.28e+003 hr
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