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N-[3-(1H-Imidazol-1-yl)propyl]-8-(4-methoxyphenyl)-4-oxo-4,6,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazine-3-carboxamide
COc1ccc(cc1)N2CCn3c2nnc(c3=O)C(=O)NCCCn4ccnc4
InChI=1S/C19H21N7O3/c1-29-15-5-3-14(4-6-15)25-11-12-26-18(28)16(22-23-19(25)26)17(27)21-7-2-9-24-10-8-20-13-24/h3-6,8,10,13H,2,7,9,11-12H2,1H3,(H,21,27)
ASVPFCSGPDUCKH-UHFFFAOYSA-N
CSID:21004087, http://www.chemspider.com/Chemical-Structure.21004087.html (accessed 02:33, Jul 8, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.93 (Adapted Stein & Brown method) Melting Pt (deg C): 291.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-015 (Modified Grain method) Subcooled liquid VP: 1.06E-012 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): 10.4 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7222.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.81E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.703E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -16.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1115 Biowin2 (Non-Linear Model) : 0.9935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1588 (months ) Biowin4 (Primary Survey Model) : 3.7652 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2299 Biowin6 (MITI Non-Linear Model): 0.0402 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0313 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): 1.41E-010 Pa (1.06E-012 mm Hg) Log Koa (Koawin est ): 19.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+004 Octanol/air (Koa) model: 5.66E+006 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 = 192.2249 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 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 : 3379 Log Koc: 3.529 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 = 1.552 (BCF = 35.63) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 8.81E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.322E+015 hours (5.506E+013 days) Half-Life from Model Lake : 1.442E+016 hours (6.007E+014 days) Removal In Wastewater Treatment: Total removal: 5.06 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 8.21e-006 1.34 1000 Water 11.1 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.231 1.3e+004 0 Persistence Time: 2.64e+003 hr
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