5,10,14c,15-Tetraazanaphtho[1,2,3-gh]tetraphene
c1ccc2c(c1)C3=Nc4ccccc4C5=Nc6ccccc6C(=N2)N35
InChI=1S/C21H12N4/c1-4-10-16-13(7-1)19-23-17-11-5-2-8-14(17)21-24-18-12-6-3-9-15(18)20(22-16)25(19)21/h1-12H
MBKVPODUVNCLCP-UHFFFAOYSA-N
CSID:140333, http://www.chemspider.com/Chemical-Structure.140333.html (accessed 21:30, Apr 19, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.73 (Adapted Stein & Brown method) Melting Pt (deg C): 201.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-009 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 48.49 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.16E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.339E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -9.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5950 Biowin2 (Non-Linear Model) : 0.1765 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4912 (weeks-months) Biowin4 (Primary Survey Model) : 3.3855 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1423 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3091 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): 1.49E-005 Pa (1.12E-007 mm Hg) Log Koa (Koawin est ): 13.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.201 Octanol/air (Koa) model: 5.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.879 Mackay model : 0.941 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.1371 E-12 cm3/molecule-sec Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.374 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.975E+006 Log Koc: 6.844 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 = 2.268 (BCF = 185.4) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 8.16E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.284E+008 hours (5.351E+006 days) Half-Life from Model Lake : 1.401E+009 hours (5.837E+007 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.000685 12.7 1000 Water 11.1 900 1000 Soil 87 1.8e+003 1000 Sediment 1.85 8.1e+003 0 Persistence Time: 1.87e+003 hr
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