Try beta.chemspider
2-Phenyl-1H-imidazole-4,5-dicarboxylic acid
c1ccc(cc1)c2[nH]c(c(n2)C(=O)O)C(=O)O
InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)
GTYWKHXMYZVFSU-UHFFFAOYSA-N
CSID:191720, http://www.chemspider.com/Chemical-Structure.191720.html (accessed 20:38, Apr 26, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.86 (Adapted Stein & Brown method) Melting Pt (deg C): 224.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-011 (Modified Grain method) Subcooled liquid VP: 6.05E-009 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): 1311 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 876.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.023E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -14.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1188 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8838 (weeks ) Biowin4 (Primary Survey Model) : 3.5331 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8164 Biowin6 (MITI Non-Linear Model): 0.7880 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1083 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.07E-007 Pa (6.05E-009 mm Hg) Log Koa (Koawin est ): 15.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.72 Octanol/air (Koa) model: 2E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.4273 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.175 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 162.2 Log Koc: 2.210 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: 1.59 (estimated) Volatilization from Water: Henry LC: 1.17E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.625E+012 hours (3.177E+011 days) Half-Life from Model Lake : 8.319E+013 hours (3.466E+012 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 5.26e-007 6.35 1000 Water 27.9 360 1000 Soil 72 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 662 hr
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