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- Double-bond stereo
(16E,24E)-1,9,17,24-Tetraazaheptacyclo[23.6.2.2~9,16~.2~19,22~.1~3,7~.0~10,15~.0~26,31~]octatriaconta-3(38),4,6,10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaene
N\5=C\2/c1ccccc1N(/C=C/2)Cc3cc(ccc3)CN6\C=C/C(=N\Cc4ccc(cc4)C/5)c7ccccc67
InChI=1S/C34H28N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20H,21-24H2/b35-31+,36-32+
HZWVJPDDZQOYGA-QUTRQNJUSA-N
CSID:8204196, http://www.chemspider.com/Chemical-Structure.8204196.html (accessed 03:24, Apr 26, 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) = 7.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.60 (Adapted Stein & Brown method) Melting Pt (deg C): 280.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-015 (Modified Grain method) Subcooled liquid VP: 4.68E-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): 4.476e-005 log Kow used: 7.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9263e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.012E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.19 (KowWin est) Log Kaw used: -10.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1025 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6009 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5610 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9896 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1639 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-010 Pa (4.68E-012 mm Hg) Log Koa (Koawin est ): 17.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.81E+003 Octanol/air (Koa) model: 8.09E+004 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 = 134.6538 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.953 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs 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 : 2.211E+009 Log Koc: 9.345 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 = 4.548 (BCF = 3.532e+004) log Kow used: 7.19 (estimated) Volatilization from Water: Henry LC: 1.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.13E+009 hours (4.708E+007 days) Half-Life from Model Lake : 1.233E+010 hours (5.136E+008 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.00737 1.86 1000 Water 0.794 4.32e+003 1000 Soil 41.3 8.64e+003 1000 Sediment 57.9 3.89e+004 0 Persistence Time: 1.08e+004 hr
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