Try beta.chemspider
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- 1 of 1 defined stereocentres
(3S)-1-(2,3-Dimethylphenyl)-3-(2,4-dimethylphenyl)-3-hydroxy-2,3,5,6,7,8-hexahydro-1H-imidazo[1,2-a]pyridin-4-ium
O[C@@]2([N+]\3=C(/N(c1cccc(c1C)C)C2)CCCC/3)c4ccc(cc4C)C
InChI=1S/C23H29N2O/c1-16-11-12-20(18(3)14-16)23(26)15-24(22-10-5-6-13-25(22)23)21-9-7-8-17(2)19(21)4/h7-9,11-12,14,26H,5-6,10,13,15H2,1-4H3/q+1/t23-/m1/s1
JCNOYLRNYNDTHV-HSZRJFAPSA-N
CSID:5444363, http://www.chemspider.com/Chemical-Structure.5444363.html (accessed 23:35, Jun 8, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.02 (Adapted Stein & Brown method) Melting Pt (deg C): 264.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-016 (Modified Grain method) Subcooled liquid VP: 6.59E-014 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): 910.7 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056584 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.928E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -14.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6159 Biowin2 (Non-Linear Model) : 0.2028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9153 (months ) Biowin4 (Primary Survey Model) : 2.9159 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0445 Biowin6 (MITI Non-Linear Model): 0.0224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5956 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): 8.79E-012 Pa (6.59E-014 mm Hg) Log Koa (Koawin est ): 15.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.41E+005 Octanol/air (Koa) model: 2.24E+003 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 = 236.7320 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 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 : 4.783E+004 Log Koc: 4.680 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: 0.98 (estimated) Volatilization from Water: Henry LC: 2.56E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.276E+013 hours (1.782E+012 days) Half-Life from Model Lake : 4.664E+014 hours (1.943E+013 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00604 1.08 1000 Water 44.1 1.44e+003 1000 Soil 55.8 2.88e+003 1000 Sediment 0.094 1.3e+004 0 Persistence Time: 1.21e+003 hr
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