Try beta.chemspider
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- 1 of 1 defined stereocentres
1-[(2S)-3-(Cyclohexyloxy)-2-hydroxypropyl]-3,5,6-trimethyl-1H-3,1-benzimidazol-3-ium
Cc1cc2c(cc1C)[n+](cn2C[C@@H](COC3CCCCC3)O)C
InChI=1S/C19H29N2O2/c1-14-9-18-19(10-15(14)2)21(13-20(18)3)11-16(22)12-23-17-7-5-4-6-8-17/h9-10,13,16-17,22H,4-8,11-12H2,1-3H3/q+1/t16-/m0/s1
YHOWSNWCXKXTOT-INIZCTEOSA-N
CSID:623477, http://www.chemspider.com/Chemical-Structure.623477.html (accessed 06:17, Jun 1, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.34 (Adapted Stein & Brown method) Melting Pt (deg C): 195.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-011 (Modified Grain method) Subcooled liquid VP: 6.44E-010 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): 1.816 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 139.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.407E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -7.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5176 Biowin2 (Non-Linear Model) : 0.0665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5015 (weeks-months) Biowin4 (Primary Survey Model) : 3.3738 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2005 Biowin6 (MITI Non-Linear Model): 0.0519 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0723 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): 8.59E-008 Pa (6.44E-010 mm Hg) Log Koa (Koawin est ): 12.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.9 Octanol/air (Koa) model: 0.505 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.1541 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.806 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 557 Log Koc: 2.746 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 = 2.016 (BCF = 103.8) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 2.79E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.733E+006 hours (1.555E+005 days) Half-Life from Model Lake : 4.072E+007 hours (1.697E+006 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.0582 1.61 1000 Water 15.3 900 1000 Soil 76.2 1.8e+003 1000 Sediment 8.5 8.1e+003 0 Persistence Time: 1.21e+003 hr
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