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- Double-bond stereo
3-[(2Z)-2-(2-Furylmethylene)hydrazino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indole
Cc1cccc2c1[nH]c3c2nnc(n3)N/N=C\c4ccco4
InChI=1S/C15H12N6O/c1-9-4-2-6-11-12(9)17-14-13(11)19-21-15(18-14)20-16-8-10-5-3-7-22-10/h2-8H,1H3,(H2,17,18,20,21)/b16-8-
XJGWSMTUSJRZQG-PXNMLYILSA-N
CSID:4921887, http://www.chemspider.com/Chemical-Structure.4921887.html (accessed 23:20, May 17, 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): 508.54 (Adapted Stein & Brown method) Melting Pt (deg C): 216.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-010 (Modified Grain method) Subcooled liquid VP: 1.67E-008 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): 85.93 log Kow used: 1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1459.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.758E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.28 (KowWin est) Log Kaw used: -9.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6631 Biowin2 (Non-Linear Model) : 0.3624 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4784 (weeks-months) Biowin4 (Primary Survey Model) : 3.3575 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0764 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0752 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): 2.23E-006 Pa (1.67E-008 mm Hg) Log Koa (Koawin est ): 10.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35 Octanol/air (Koa) model: 0.0201 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 0.617 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 298.1609 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.829 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.35E+006 Log Koc: 6.371 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 = 0.283 (BCF = 1.917) log Kow used: 1.28 (estimated) Volatilization from Water: Henry LC: 5.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.762E+008 hours (7.343E+006 days) Half-Life from Model Lake : 1.923E+009 hours (8.01E+007 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 0.00488 0.861 1000 Water 37.4 900 1000 Soil 62.5 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.06e+003 hr
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