Try beta.chemspider
2-Propyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-4-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(=O)O)C(F)(F)F
InChI=1S/C22H19F3N6O2/c1-2-5-17-26-19(22(23,24)25)18(21(32)33)31(17)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)20-27-29-30-28-20/h3-4,6-11H,2,5,12H2,1H3,(H,32,33)(H,27,28,29,30)
VDRAEBDTPFEPFP-UHFFFAOYSA-N
CSID:115249, http://www.chemspider.com/Chemical-Structure.115249.html (accessed 16:03, Apr 24, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.44 (Adapted Stein & Brown method) Melting Pt (deg C): 300.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-016 (Modified Grain method) Subcooled liquid VP: 3.62E-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): 0.1477 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.248E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -13.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2414 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6906 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8540 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2125 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1555 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): 4.83E-011 Pa (3.62E-013 mm Hg) Log Koa (Koawin est ): 17.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.22E+004 Octanol/air (Koa) model: 2.32E+005 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 = 46.6394 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.752 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 : 2.011E+006 Log Koc: 6.303 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 = 0.500 (BCF = 3.162) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.107E+012 hours (4.612E+010 days) Half-Life from Model Lake : 1.208E+013 hours (5.032E+011 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.00768 5.5 1000 Water 3.74 4.32e+003 1000 Soil 88.3 8.64e+003 1000 Sediment 7.95 3.89e+004 0 Persistence Time: 7.84e+003 hr
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