2,5,6,7,8,9-Hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one
C1CCc2n[nH]c(=O)n2CC1
InChI=1S/C7H11N3O/c11-7-9-8-6-4-2-1-3-5-10(6)7/h1-5H2,(H,9,11)
LBVMECGJURCSOI-UHFFFAOYSA-N
CSID:572276, http://www.chemspider.com/Chemical-Structure.572276.html (accessed 04:57, Mar 26, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.17 (Adapted Stein & Brown method) Melting Pt (deg C): 127.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-005 (Modified Grain method) Subcooled liquid VP: 0.000111 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): 4941 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.243E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -7.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6746 Biowin2 (Non-Linear Model) : 0.6971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8607 (weeks ) Biowin4 (Primary Survey Model) : 3.6267 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3550 Biowin6 (MITI Non-Linear Model): 0.3287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2360 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): 0.0148 Pa (0.000111 mm Hg) Log Koa (Koawin est ): 8.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000203 Octanol/air (Koa) model: 6.58E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00727 Mackay model : 0.016 Octanol/air (Koa) model: 0.00523 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3624 E-12 cm3/molecule-sec Half-Life = 0.865 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.382 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 205.1 Log Koc: 2.312 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 = 0.357 (BCF = 2.275) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 2.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.386E+005 hours (1.411E+004 days) Half-Life from Model Lake : 3.694E+006 hours (1.539E+005 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.0451 20.8 1000 Water 31 360 1000 Soil 68.9 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 629 hr
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