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- Double-bond stereo
3-{(2E)-2-[(2-Methoxy-1-naphthyl)methylene]hydrazino}-6-methyl-5H-[1,2,4]triazino[5,6-b]indole
n1nc(nc3c1c2c(c(ccc2)C)n3)N/N=C/c5c4ccccc4ccc5OC
InChI=1S/C22H18N6O/c1-13-6-5-9-16-19(13)24-21-20(16)26-28-22(25-21)27-23-12-17-15-8-4-3-7-14(15)10-11-18(17)29-2/h3-12H,1-2H3,(H2,24,25,27,28)/b23-12+
IQZLCILFBMJFQR-FSJBWODESA-N
CSID:5667959, http://www.chemspider.com/Chemical-Structure.5667959.html (accessed 20:37, May 18, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.24 (Adapted Stein & Brown method) Melting Pt (deg C): 270.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-014 (Modified Grain method) Subcooled liquid VP: 1.82E-011 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): 0.6069 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4564 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.035E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -11.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7521 Biowin2 (Non-Linear Model) : 0.5996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2211 (months ) Biowin4 (Primary Survey Model) : 3.3046 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1243 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2630 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): 2.43E-009 Pa (1.82E-011 mm Hg) Log Koa (Koawin est ): 15.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+003 Octanol/air (Koa) model: 264 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 = 202.9056 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.57E+007 Log Koc: 7.553 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 = 1.736 (BCF = 54.41) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 3.29E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.48E+010 hours (1.45E+009 days) Half-Life from Model Lake : 3.796E+011 hours (1.582E+010 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 0.0106 1.27 1000 Water 11.6 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.425 1.3e+004 0 Persistence Time: 2.26e+003 hr
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