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- Charge
- 1 of 1 defined stereocentres
10-[(2S)-2-Hydroxy-2-(4-methylphenyl)ethyl]-2,3,4,10-tetrahydro-1H-pyrimido[1,2-a][3,1]benzimidazol-5-ium
O[C@@H](c1ccc(cc1)C)Cn3c4c([n+]2c3NCCC2)cccc4
InChI=1S/C19H21N3O/c1-14-7-9-15(10-8-14)18(23)13-22-17-6-3-2-5-16(17)21-12-4-11-20-19(21)22/h2-3,5-10,18,23H,4,11-13H2,1H3/p+1/t18-/m1/s1
CBPRZKPZYKCRCR-GOSISDBHSA-O
CSID:5318817, http://www.chemspider.com/Chemical-Structure.5318817.html (accessed 15:54, Jun 14, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.38 (Adapted Stein & Brown method) Melting Pt (deg C): 220.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-013 (Modified Grain method) Subcooled liquid VP: 5.89E-011 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): 3.464 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 191.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.640E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -10.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5809 Biowin2 (Non-Linear Model) : 0.1724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4700 (weeks-months) Biowin4 (Primary Survey Model) : 3.3568 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0071 Biowin6 (MITI Non-Linear Model): 0.0198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7451 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): 7.85E-009 Pa (5.89E-011 mm Hg) Log Koa (Koawin est ): 14.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 382 Octanol/air (Koa) model: 236 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 = 229.1479 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 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 : 9770 Log Koc: 3.990 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 = 1.811 (BCF = 64.77) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 3.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.13E+009 hours (1.304E+008 days) Half-Life from Model Lake : 3.414E+010 hours (1.423E+009 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 0.0238 1.12 1000 Water 13.8 900 1000 Soil 82 1.8e+003 1000 Sediment 4.21 8.1e+003 0 Persistence Time: 1.4e+003 hr
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