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2-(2-Cyclopropyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-3,4-dihydro-5H-imidazo[4,5-c]pyridin-5-yl)-N,N-dimethylacetamide
CN(C)C(=O)CN1C=CC2=C(C1=O)N(C(=N2)C3CC3)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6
InChI=1S/C27H26N8O2/c1-33(2)23(36)16-34-14-13-22-24(27(34)37)35(26(28-22)19-11-12-19)15-17-7-9-18(10-8-17)20-5-3-4-6-21(20)25-29-31-32-30-25/h3-10,13-14,19H,11-12,15-16H2,1-2H3,(H,29,30,31,32)
QHRSDSAEHHSTJO-UHFFFAOYSA-N
CSID:8498937, http://www.chemspider.com/Chemical-Structure.8498937.html (accessed 05:29, May 16, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 819.97 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-020 (Modified Grain method) Subcooled liquid VP: 9.26E-017 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): 18.83 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.255E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -17.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9871 Biowin2 (Non-Linear Model) : 0.8750 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9230 (months ) Biowin4 (Primary Survey Model) : 3.4765 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4036 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6720 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): 1.23E-014 Pa (9.26E-017 mm Hg) Log Koa (Koawin est ): 19.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43E+008 Octanol/air (Koa) model: 1E+007 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 = 111.5970 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.150 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 5.206E+006 Log Koc: 6.717 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 = 0.756 (BCF = 5.703) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 4.65E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.8E+016 hours (1.167E+015 days) Half-Life from Model Lake : 3.055E+017 hours (1.273E+016 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.00946 1.96 1000 Water 26.3 1.44e+003 1000 Soil 73.6 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.66e+003 hr
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