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4'-{[2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-2-biphenylcarbonitrile
CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3C#N)CO)Cl
InChI=1S/C22H22ClN3O/c1-2-3-8-21-25-22(23)20(15-27)26(21)14-16-9-11-17(12-10-16)19-7-5-4-6-18(19)13-24/h4-7,9-12,27H,2-3,8,14-15H2,1H3
FGCNIDUBRIVYBP-UHFFFAOYSA-N
CSID:11199986, http://www.chemspider.com/Chemical-Structure.11199986.html (accessed 04:36, Jun 1, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.30 (Adapted Stein & Brown method) Melting Pt (deg C): 251.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-015 (Modified Grain method) Subcooled liquid VP: 4.58E-013 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): 0.05716 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010818 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.355E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -10.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0131 Biowin2 (Non-Linear Model) : 0.9777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4541 (weeks-months) Biowin4 (Primary Survey Model) : 3.3991 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1812 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6786 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): 6.11E-011 Pa (4.58E-013 mm Hg) Log Koa (Koawin est ): 16.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.91E+004 Octanol/air (Koa) model: 3.8E+003 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 = 47.8691 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.681 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 : 2.635E+004 Log Koc: 4.421 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 = 2.787 (BCF = 611.9) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 3.7E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.084E+009 hours (1.285E+008 days) Half-Life from Model Lake : 3.365E+010 hours (1.402E+009 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 0.103 5.36 1000 Water 7.82 900 1000 Soil 53.3 1.8e+003 1000 Sediment 38.8 8.1e+003 0 Persistence Time: 1.9e+003 hr
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