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4-Cyano-N-{2-(1-cyclohexen-1-yl)-4-[1-(N,N-dimethylglycyl)-4-piperidinyl]phenyl}-1H-imidazole-2-carboxamide
CN(C)CC(=O)N1CCC(CC1)c2ccc(c(c2)C3=CCCCC3)NC(=O)c4[nH]cc(n4)C#N
InChI=1S/C26H32N6O2/c1-31(2)17-24(33)32-12-10-18(11-13-32)20-8-9-23(22(14-20)19-6-4-3-5-7-19)30-26(34)25-28-16-21(15-27)29-25/h6,8-9,14,16,18H,3-5,7,10-13,17H2,1-2H3,(H,28,29)(H,30,34)
GUBJNPWVIUFSTR-UHFFFAOYSA-N
CSID:9851700, http://www.chemspider.com/Chemical-Structure.9851700.html (accessed 01:59, Apr 27, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 755.74 (Adapted Stein & Brown method) Melting Pt (deg C): 332.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-018 (Modified Grain method) Subcooled liquid VP: 5.25E-015 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): 1.171 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.005E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -17.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1050 Biowin2 (Non-Linear Model) : 0.9922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6609 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1724 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1807 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0044 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): 7E-013 Pa (5.25E-015 mm Hg) Log Koa (Koawin est ): 20.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E+006 Octanol/air (Koa) model: 1.02E+008 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 = 215.5928 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 1.854E+004 Log Koc: 4.268 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 = 1.800 (BCF = 63.09) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.05E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.197E+016 hours (4.986E+014 days) Half-Life from Model Lake : 1.305E+017 hours (5.439E+015 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 9.25e-005 0.246 1000 Water 5.66 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.308 3.89e+004 0 Persistence Time: 6.95e+003 hr
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