- Double-bond stereo
Ethyl (4Z)-4-(3,3-dimethyltriazanylidene)-2-methyl-4H-imidazole-5-carboxylate
CCOC(=O)C\1=NC(=N/C1=N\NN(C)C)C
InChI=1S/C9H15N5O2/c1-5-16-9(15)7-8(11-6(2)10-7)12-13-14(3)4/h13H,5H2,1-4H3/b12-8-
UFELNFYEVMQQML-WQLSENKSSA-N
CSID:4530913, http://www.chemspider.com/Chemical-Structure.4530913.html (accessed 04:19, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.17 (Adapted Stein & Brown method) Melting Pt (deg C): 118.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-005 (Modified Grain method) Subcooled liquid VP: 0.000481 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): 1549 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9982e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.094E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -8.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8145 Biowin2 (Non-Linear Model) : 0.9800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8416 (weeks ) Biowin4 (Primary Survey Model) : 3.7517 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0638 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7156 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): 0.0641 Pa (0.000481 mm Hg) Log Koa (Koawin est ): 10.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.68E-005 Octanol/air (Koa) model: 0.00698 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00169 Mackay model : 0.00373 Octanol/air (Koa) model: 0.358 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.3586 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.906 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00271 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1191 Log Koc: 3.076 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.489 (BCF = 3.083) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 2.98E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.949E+007 hours (1.229E+006 days) Half-Life from Model Lake : 3.217E+008 hours (1.34E+007 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.00062 3.81 1000 Water 28.6 360 1000 Soil 71.3 720 1000 Sediment 0.0695 3.24e+003 0 Persistence Time: 656 hr
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