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3,10-Dimethyl-10H-[1,2,4]triazolo[4',3':2,3][1,2,4]triazino[5,6-b]indole
Cc1nnc2n1nc3c4ccccc4n(c3n2)C
InChI=1S/C12H10N6/c1-7-14-15-12-13-11-10(16-18(7)12)8-5-3-4-6-9(8)17(11)2/h3-6H,1-2H3
UXHOLPARXQTOFH-UHFFFAOYSA-N
CSID:89553, http://www.chemspider.com/Chemical-Structure.89553.html (accessed 17:43, Apr 27, 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) = 1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.01 (Adapted Stein & Brown method) Melting Pt (deg C): 166.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-007 (Modified Grain method) Subcooled liquid VP: 7.86E-006 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): 171.8 log Kow used: 1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11964 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.018E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.28 (KowWin est) Log Kaw used: -10.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4835 Biowin2 (Non-Linear Model) : 0.1171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3430 (weeks-months) Biowin4 (Primary Survey Model) : 3.1475 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0068 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0718 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): 0.00105 Pa (7.86E-006 mm Hg) Log Koa (Koawin est ): 11.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00286 Octanol/air (Koa) model: 0.0481 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0937 Mackay model : 0.186 Octanol/air (Koa) model: 0.794 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.2144 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.001 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.382E+004 Log Koc: 4.377 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 = 0.286 (BCF = 1.932) log Kow used: 1.28 (estimated) Volatilization from Water: Henry LC: 2.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.797E+008 hours (1.582E+007 days) Half-Life from Model Lake : 4.142E+009 hours (1.726E+008 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 3.28e-005 2 1000 Water 36.8 900 1000 Soil 63.1 1.8e+003 1000 Sediment 0.0841 8.1e+003 0 Persistence Time: 1.12e+003 hr
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