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2-(2-Chloro-4-pyrimidinyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one
Clc1nccc(n1)N2\N=C3\CCCCCN3C2=O
InChI=1S/C11H12ClN5O/c12-10-13-6-5-8(14-10)17-11(18)16-7-3-1-2-4-9(16)15-17/h5-6H,1-4,7H2
NMKFJUQBICMAJC-UHFFFAOYSA-N
CSID:10602714, http://www.chemspider.com/Chemical-Structure.10602714.html (accessed 01:13, Jul 6, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.19 (Adapted Stein & Brown method) Melting Pt (deg C): 166.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-007 (Modified Grain method) Subcooled liquid VP: 7.78E-006 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): 206.8 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 558.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.42E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.581E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -9.743 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4386 Biowin2 (Non-Linear Model) : 0.0584 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4054 (weeks-months) Biowin4 (Primary Survey Model) : 3.2991 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0429 Biowin6 (MITI Non-Linear Model): 0.0191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3571 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): 0.00104 Pa (7.78E-006 mm Hg) Log Koa (Koawin est ): 12.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00289 Octanol/air (Koa) model: 0.277 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0946 Mackay model : 0.188 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3927 E-12 cm3/molecule-sec Half-Life = 0.863 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.357 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.141 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 232 Log Koc: 2.366 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 = 1.077 (BCF = 11.93) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 4.42E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.159E+008 hours (8.997E+006 days) Half-Life from Model Lake : 2.355E+009 hours (9.814E+007 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 4.35e-005 20.7 1000 Water 18.2 900 1000 Soil 81.7 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 1.57e+003 hr
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