- Double-bond stereo
4-({2-Butyl-5-[(1E)-2-carboxy-3-(2-thienyl)-1-propen-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid
CCCCc1ncc(n1Cc2ccc(cc2)C(=O)O)/C=C(\Cc3cccs3)/C(=O)O
InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
OROAFUQRIXKEMV-LDADJPATSA-N
CSID:4444504, http://www.chemspider.com/Chemical-Structure.4444504.html (accessed 12:06, Dec 4, 2023)
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) = 6.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.49 (Adapted Stein & Brown method) Melting Pt (deg C): 285.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-015 (Modified Grain method) Subcooled liquid VP: 2.56E-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): 0.01948 log Kow used: 6.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01135 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.55E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.606E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.37 (KowWin est) Log Kaw used: -14.644 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0128 Biowin2 (Non-Linear Model) : 0.9545 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8622 (weeks ) Biowin4 (Primary Survey Model) : 3.7606 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0114 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1448 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): 3.41E-010 Pa (2.56E-012 mm Hg) Log Koa (Koawin est ): 21.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.79E+003 Octanol/air (Koa) model: 2.54E+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 = 103.9102 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.235 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 4.009E+005 Log Koc: 5.603 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 = 1.750 (BCF = 56.23) log Kow used: 6.37 (estimated) Volatilization from Water: Henry LC: 5.55E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.174E+013 hours (9.056E+011 days) Half-Life from Model Lake : 2.371E+014 hours (9.88E+012 days) Removal In Wastewater Treatment: Total removal: 93.23 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.45 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 0.000368 1.11 1000 Water 4.55 360 1000 Soil 44.9 720 1000 Sediment 50.5 3.24e+003 0 Persistence Time: 1.46e+003 hr
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