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15,21-Diaza-1,7-diazoniapentacyclo[20.6.2.2~7,14~.0~8,13~.0~23,28~]dotriaconta-1(29),7,9,11,13,22(30),23,25,27,31-decaene
C1CCNC2=CC=[N+](CCCCC[N+]3=CC=C(C4=CC=CC=C43)NCC1)C5=CC=CC=C25
InChI=1S/C28H32N4/c1-7-17-29-25-15-21-31(27-13-5-3-11-23(25)27)19-9-2-10-20-32-22-16-26(30-18-8-1)24-12-4-6-14-28(24)32/h3-6,11-16,21-22H,1-2,7-10,17-20H2/p+2/b29-25+,30-26+
IOXVWOJJNCBJBX-XDHTVYJESA-P
CSID:7987200, http://www.chemspider.com/Chemical-Structure.7987200.html (accessed 14:09, Apr 24, 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) = 0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 740.75 (Adapted Stein & Brown method) Melting Pt (deg C): 325.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.46E-018 (Modified Grain method) Subcooled liquid VP: 1.34E-014 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): 321.3 log Kow used: 0.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8984 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.70E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.539E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.83 (KowWin est) Log Kaw used: -18.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4645 Biowin2 (Non-Linear Model) : 0.0209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1459 (months ) Biowin4 (Primary Survey Model) : 3.1671 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3926 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8907 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): 1.79E-012 Pa (1.34E-014 mm Hg) Log Koa (Koawin est ): 19.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+006 Octanol/air (Koa) model: 4.67E+006 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 = 359.1511 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.443 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 5.064E+008 Log Koc: 8.704 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 = 0.500 (BCF = 3.162) log Kow used: 0.83 (estimated) Volatilization from Water: Henry LC: 8.7E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.39E+017 hours (5.792E+015 days) Half-Life from Model Lake : 1.516E+018 hours (6.318E+016 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.68e-005 0.528 1000 Water 45 1.44e+003 1000 Soil 54.9 2.88e+003 1000 Sediment 0.0935 1.3e+004 0 Persistence Time: 1.25e+003 hr
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