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5-Oxo-4,4-diphenyl-4,5-dihydro-1H-imidazol-2-olate
c1ccc(cc1)C2(C(=O)NC(=N2)[O-])c3ccccc3
InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)/p-1
CXOFVDLJLONNDW-UHFFFAOYSA-M
CSID:4623, http://www.chemspider.com/Chemical-Structure.4623.html (accessed 17:24, May 16, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.21 (Adapted Stein & Brown method) Melting Pt (deg C): 234.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-014 (Modified Grain method) Subcooled liquid VP: 6.58E-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): 1054 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2878.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.140E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -12.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9098 Biowin2 (Non-Linear Model) : 0.9819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4194 (weeks-months) Biowin4 (Primary Survey Model) : 3.5455 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2380 Biowin6 (MITI Non-Linear Model): 0.0936 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5840 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): 8.77E-010 Pa (6.58E-012 mm Hg) Log Koa (Koawin est ): 14.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42E+003 Octanol/air (Koa) model: 87.5 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 = 14.2315 E-12 cm3/molecule-sec Half-Life = 0.752 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.019 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 : 1196 Log Koc: 3.078 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 = 0.507 (BCF = 3.213) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 2.55E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.647E+011 hours (1.519E+010 days) Half-Life from Model Lake : 3.978E+012 hours (1.658E+011 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.00592 18 1000 Water 31.6 900 1000 Soil 68.3 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.21e+003 hr
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