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4-[4-(4-Fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl]cyclohexanol
COc1nccc(n1)c2c(ncn2C3CCC(CC3)O)c4ccc(cc4)F
InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3
ZQUSFAUAYSEREK-UHFFFAOYSA-N
CSID:4981, http://www.chemspider.com/Chemical-Structure.4981.html (accessed 18:03, May 21, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.81 (Adapted Stein & Brown method) Melting Pt (deg C): 241.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.65E-015 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 1.877 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 668.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.492E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -12.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0528 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0799 (months ) Biowin4 (Primary Survey Model) : 3.5362 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1516 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0019 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): 2.87E-010 Pa (2.15E-012 mm Hg) Log Koa (Koawin est ): 16.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+004 Octanol/air (Koa) model: 5.48E+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 = 42.1707 E-12 cm3/molecule-sec Half-Life = 0.254 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.044 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 : 3344 Log Koc: 3.524 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 = 2.372 (BCF = 235.3) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 1.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.05E+011 hours (4.376E+009 days) Half-Life from Model Lake : 1.146E+012 hours (4.774E+010 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.0257 6.09 1000 Water 9.3 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 2.72 1.3e+004 0 Persistence Time: 2.61e+003 hr
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