- Charge
- 1 of 1 defined stereocentres
(2S)-8-Benzyl-2-hydroxy-2-(4-hydroxybenzyl)-3-oxo-6-(4-oxo-2,5-cyclohexadien-1-ylidene)-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrazin-4-ium
c1ccc(cc1)CC2=C3N[C@@](C(=O)[N+]3=CC(=C4C=CC(=O)C=C4)N2)(Cc5ccc(cc5)O)O
InChI=1S/C26H21N3O4/c30-20-10-6-18(7-11-20)15-26(33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/p+1/t26-/m0/s1
ULLMMKZQNNBLRN-SANMLTNESA-O
CSID:4483921, http://www.chemspider.com/Chemical-Structure.4483921.html (accessed 21:29, Apr 19, 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) = -4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 771.81 (Adapted Stein & Brown method) Melting Pt (deg C): 339.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-022 (Modified Grain method) Subcooled liquid VP: 4.28E-019 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): 1e+006 log Kow used: -4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.607E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.87 (KowWin est) Log Kaw used: -22.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0216 Biowin2 (Non-Linear Model) : 0.6591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9687 (months ) Biowin4 (Primary Survey Model) : 3.0306 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2916 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0313 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): 5.71E-017 Pa (4.28E-019 mm Hg) Log Koa (Koawin est ): 17.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.26E+010 Octanol/air (Koa) model: 2.14E+005 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 = 251.0414 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.540000 E-17 cm3/molecule-sec Half-Life = 0.152 Days (at 7E11 mol/cm3) Half-Life = 3.648 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 3.998E+005 Log Koc: 5.602 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: -4.87 (estimated) Volatilization from Water: Henry LC: 3.78E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.251E+021 hours (1.354E+020 days) Half-Life from Model Lake : 3.546E+022 hours (1.478E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.69e-005 0.799 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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