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N~1~,N~1~-Diethyl-N~4~-(2-methyl-2H-[1,2,3]triazolo[4,5-f]quinolin-9-yl)-1,4-pentanediamine
CCN(CC)CCCC(C)Nc1ccnc2c1c3c(cc2)nn(n3)C
InChI=1S/C19H28N6/c1-5-25(6-2)13-7-8-14(3)21-16-11-12-20-15-9-10-17-19(18(15)16)23-24(4)22-17/h9-12,14H,5-8,13H2,1-4H3,(H,20,21)
JPYUKABGFQEQDL-UHFFFAOYSA-N
CSID:329811, http://www.chemspider.com/Chemical-Structure.329811.html (accessed 15:37, May 17, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.31 (Adapted Stein & Brown method) Melting Pt (deg C): 202.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-009 (Modified Grain method) Subcooled liquid VP: 1.02E-007 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): 4.964 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9629.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.42E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.245E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -13.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1464 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0570 (months ) Biowin4 (Primary Survey Model) : 2.9601 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3124 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2525 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): 1.36E-005 Pa (1.02E-007 mm Hg) Log Koa (Koawin est ): 17.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.221 Octanol/air (Koa) model: 2.65E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.888 Mackay model : 0.946 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.4673 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.785 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.714E+006 Log Koc: 6.570 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 = 2.051 (BCF = 112.6) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 8.42E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.283E+012 hours (5.346E+010 days) Half-Life from Model Lake : 1.4E+013 hours (5.832E+011 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 5.08e-008 1.57 1000 Water 9.08 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.932 1.3e+004 0 Persistence Time: 2.84e+003 hr
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