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4-(2-Hydroxy-2-propanyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazole-5-carboxylic acid
CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)O)C(C)(C)O
InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)
VTRAEEWXHOVJFV-UHFFFAOYSA-N
CSID:139674, http://www.chemspider.com/Chemical-Structure.139674.html (accessed 14:01, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 741.52 (Adapted Stein & Brown method) Melting Pt (deg C): 325.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-021 (Modified Grain method) Subcooled liquid VP: 4.2E-018 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): 1.242 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6827 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.25E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.042E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -18.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5826 Biowin2 (Non-Linear Model) : 0.1135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0133 (months ) Biowin4 (Primary Survey Model) : 2.9893 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1666 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3379 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): 5.6E-016 Pa (4.2E-018 mm Hg) Log Koa (Koawin est ): 22.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.36E+009 Octanol/air (Koa) model: 2.77E+009 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 = 47.8130 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.684 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 : 6.084E+004 Log Koc: 4.784 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: 3.63 (estimated) Volatilization from Water: Henry LC: 9.25E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.337E+017 hours (5.573E+015 days) Half-Life from Model Lake : 1.459E+018 hours (6.079E+016 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.0203 5.37 1000 Water 9.7 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 1.16 1.3e+004 0 Persistence Time: 2.58e+003 hr
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