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3-[1-(2-Cyclohexylethyl)-1H-benzimidazol-2-yl]-1-propanol
c1ccc2c(c1)nc(n2CCC3CCCCC3)CCCO
InChI=1S/C18H26N2O/c21-14-6-11-18-19-16-9-4-5-10-17(16)20(18)13-12-15-7-2-1-3-8-15/h4-5,9-10,15,21H,1-3,6-8,11-14H2
NQVIAWRLZUICEA-UHFFFAOYSA-N
CSID:2210299, http://www.chemspider.com/Chemical-Structure.2210299.html (accessed 02:46, Aug 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.51 (Adapted Stein & Brown method) Melting Pt (deg C): 186.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-011 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 0.6514 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.736E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -7.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8246 Biowin2 (Non-Linear Model) : 0.6539 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6513 (weeks-months) Biowin4 (Primary Survey Model) : 3.4954 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3071 Biowin6 (MITI Non-Linear Model): 0.1664 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0087 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): 1.96E-007 Pa (1.47E-009 mm Hg) Log Koa (Koawin est ): 12.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.3 Octanol/air (Koa) model: 0.425 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.4145 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.173 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 : 4561 Log Koc: 3.659 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 = 2.576 (BCF = 376.5) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 1.78E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.567E+005 hours (2.319E+004 days) Half-Life from Model Lake : 6.073E+006 hours (2.53E+005 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.0632 2.35 1000 Water 10.4 900 1000 Soil 60 1.8e+003 1000 Sediment 29.5 8.1e+003 0 Persistence Time: 1.56e+003 hr
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