- Double-bond stereo
(E)-N-(3,5-Dimethyl-4H-1,2,4-triazol-4-yl)-1-(2,3,4-trimethoxyphenyl)methanimine
Cc1nnc(n1/N=C/c2ccc(c(c2OC)OC)OC)C
InChI=1S/C14H18N4O3/c1-9-16-17-10(2)18(9)15-8-11-6-7-12(19-3)14(21-5)13(11)20-4/h6-8H,1-5H3/b15-8+
SDLGOGDLXMMPSF-OVCLIPMQSA-N
CSID:4499855, http://www.chemspider.com/Chemical-Structure.4499855.html (accessed 18:19, Dec 9, 2023)
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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.78 (Adapted Stein & Brown method) Melting Pt (deg C): 162.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-007 (Modified Grain method) Subcooled liquid VP: 1.11E-005 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): 1764 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1300.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.420E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -8.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1144 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2335 (months ) Biowin4 (Primary Survey Model) : 3.5232 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5250 Biowin6 (MITI Non-Linear Model): 0.3291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2301 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): 0.00148 Pa (1.11E-005 mm Hg) Log Koa (Koawin est ): 10.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00203 Octanol/air (Koa) model: 0.00249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0682 Mackay model : 0.14 Octanol/air (Koa) model: 0.166 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.7008 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.207E+004 Log Koc: 4.717 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 = 0.110 (BCF = 1.289) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 2.7E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.695E+007 hours (1.539E+006 days) Half-Life from Model Lake : 4.031E+008 hours (1.679E+007 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000308 1.25 1000 Water 42.6 1.44e+003 1000 Soil 57.3 2.88e+003 1000 Sediment 0.0922 1.3e+004 0 Persistence Time: 1.3e+003 hr
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