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6,7-Dimethyl-4-oxo-2-phenyl-4,7-dihydroimidazo[1,5-a]pyrimidin-5-ium-1-ide-8-carboxylate
[O-]C(=O)c2c1[N-]\C(=C/C(=O)[n+]1c(C)n2C)c3ccccc3
InChI=1S/C15H13N3O3/c1-9-17(2)13(15(20)21)14-16-11(8-12(19)18(9)14)10-6-4-3-5-7-10/h3-8H,1-2H3,(H-,16,19,20,21)/p-1
QNNPUCUJYRQRET-UHFFFAOYSA-M
CSID:10485762, http://www.chemspider.com/Chemical-Structure.10485762.html (accessed 14:13, May 12, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.86 (Adapted Stein & Brown method) Melting Pt (deg C): 220.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.36E-011 (Modified Grain method) Subcooled liquid VP: 1.03E-008 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): 247.3 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 936.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.260E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -12.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7385 Biowin2 (Non-Linear Model) : 0.8673 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4732 (weeks-months) Biowin4 (Primary Survey Model) : 3.2748 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1778 Biowin6 (MITI Non-Linear Model): 0.0299 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0400 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): 1.37E-006 Pa (1.03E-008 mm Hg) Log Koa (Koawin est ): 14.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18 Octanol/air (Koa) model: 74.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.8742 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.257 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.33 Log Koc: 1.125 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: 2.10 (estimated) Volatilization from Water: Henry LC: 1.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.661E+010 hours (4.025E+009 days) Half-Life from Model Lake : 1.054E+012 hours (4.391E+010 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 1.2e-005 3.36 1000 Water 21.3 900 1000 Soil 78.6 1.8e+003 1000 Sediment 0.093 8.1e+003 0 Persistence Time: 1.47e+003 hr
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