- Double-bond stereo
(9E,20E)-6,7,8,17,18,19-Hexahydroquinolino[2',3':12,13][1,4,8,11]tetraazacyclotetradecino[5,6-b]quinoline
c1cc2c(nc3c(c2)/C=N/CCNc4nc5c(cc4/C=N/CCN3)cccc5)cc1
InChI=1S/C24H22N6/c1-3-7-21-17(5-1)13-19-15-25-9-12-28-24-20(16-26-10-11-27-23(19)29-21)14-18-6-2-4-8-22(18)30-24/h1-8,13-16H,9-12H2,(H,27,29)(H,28,30)/b25-15+,26-16+
OMMIVBYRJKKVCO-RYQLWAFASA-N
CSID:289965, http://www.chemspider.com/Chemical-Structure.289965.html (accessed 20:48, Apr 16, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.47 (Adapted Stein & Brown method) Melting Pt (deg C): 262.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-013 (Modified Grain method) Subcooled liquid VP: 4.71E-011 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): 0.001326 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.580E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -18.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0922 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0575 (months ) Biowin4 (Primary Survey Model) : 3.0618 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6352 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0877 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): 6.28E-009 Pa (4.71E-011 mm Hg) Log Koa (Koawin est ): 24.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 478 Octanol/air (Koa) model: 7.74E+011 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 = 227.5457 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 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 : 1.901E+008 Log Koc: 8.279 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 = 4.068 (BCF = 1.168e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 1.2E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.69E+016 hours (4.038E+015 days) Half-Life from Model Lake : 1.057E+018 hours (4.405E+016 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 1.02e-009 1.13 1000 Water 2 1.44e+003 1000 Soil 47.7 2.88e+003 1000 Sediment 50.3 1.3e+004 0 Persistence Time: 5.51e+003 hr
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