Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2R)-2-Hydroxy-2-(4-methoxyphenyl)-1-phenyl-2,3-dihydro-1H-imidazo[1,2-a]pyridin-4-ium
O(c1ccc(cc1)[C@]3(O)N(c2cccc[n+]2C3)c4ccccc4)C
InChI=1S/C20H19N2O2/c1-24-18-12-10-16(11-13-18)20(23)15-21-14-6-5-9-19(21)22(20)17-7-3-2-4-8-17/h2-14,23H,15H2,1H3/q+1/t20-/m0/s1
MIPQXPRHBFPMPO-FQEVSTJZSA-N
CSID:5313588, http://www.chemspider.com/Chemical-Structure.5313588.html (accessed 01:03, Jul 9, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.73 (Adapted Stein & Brown method) Melting Pt (deg C): 189.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-010 (Modified Grain method) Subcooled liquid VP: 6.2E-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): 1.84 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 213.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.23E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.718E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -10.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4663 Biowin2 (Non-Linear Model) : 0.1938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9903 (months ) Biowin4 (Primary Survey Model) : 3.0275 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0670 Biowin6 (MITI Non-Linear Model): 0.0181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6170 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): 8.27E-007 Pa (6.2E-009 mm Hg) Log Koa (Koawin est ): 14.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.63 Octanol/air (Koa) model: 142 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.2411 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6191 Log Koc: 3.792 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 = 2.645 (BCF = 441.9) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 9.23E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.134E+009 hours (4.723E+007 days) Half-Life from Model Lake : 1.237E+010 hours (5.153E+008 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.000736 1.26 1000 Water 8.09 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 5.49 1.3e+004 0 Persistence Time: 2.98e+003 hr
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