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7-Methoxy-2-(4-{[1-(3-methylbutyl)-1H-tetrazol-5-yl]methyl}-1-piperazinyl)-3-quinolinecarbonitrile
CC(C)CCn1c(nnn1)CN2CCN(CC2)c3c(cc4ccc(cc4n3)OC)C#N
InChI=1S/C22H28N8O/c1-16(2)6-7-30-21(25-26-27-30)15-28-8-10-29(11-9-28)22-18(14-23)12-17-4-5-19(31-3)13-20(17)24-22/h4-5,12-13,16H,6-11,15H2,1-3H3
IEGMTTKVVMLJFA-UHFFFAOYSA-N
CSID:560488, http://www.chemspider.com/Chemical-Structure.560488.html (accessed 04:12, Jun 1, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.13 (Adapted Stein & Brown method) Melting Pt (deg C): 244.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-012 (Modified Grain method) Subcooled liquid VP: 4.68E-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): 114.9 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10147 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.294E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -16.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5757 Biowin2 (Non-Linear Model) : 0.3737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6198 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6769 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3362 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3573 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): 6.24E-008 Pa (4.68E-010 mm Hg) Log Koa (Koawin est ): 18.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.1 Octanol/air (Koa) model: 1.34E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.2277 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.697 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 : 4.451E+006 Log Koc: 6.648 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 = 1.140 (BCF = 13.82) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 1.1E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.091E+015 hours (4.548E+013 days) Half-Life from Model Lake : 1.191E+016 hours (4.961E+014 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 1.09e-008 1.39 1000 Water 14.2 4.32e+003 1000 Soil 85.7 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 4.29e+003 hr
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