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3-[1-(Cyclohexylmethyl)-1H-benzimidazol-2-yl]-1-propanol
c1ccc2c(c1)nc(n2CC3CCCCC3)CCCO
InChI=1S/C17H24N2O/c20-12-6-11-17-18-15-9-4-5-10-16(15)19(17)13-14-7-2-1-3-8-14/h4-5,9-10,14,20H,1-3,6-8,11-13H2
BLTDISWNGIQSRS-UHFFFAOYSA-N
CSID:2244280, http://www.chemspider.com/Chemical-Structure.2244280.html (accessed 05:51, Jun 13, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.91 (Adapted Stein & Brown method) Melting Pt (deg C): 179.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.23E-011 (Modified Grain method) Subcooled liquid VP: 3.29E-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): 2.058 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.663 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.433E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -7.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8313 Biowin2 (Non-Linear Model) : 0.6975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6823 (weeks-months) Biowin4 (Primary Survey Model) : 3.5157 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2994 Biowin6 (MITI Non-Linear Model): 0.1630 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0173 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): 4.39E-007 Pa (3.29E-009 mm Hg) Log Koa (Koawin est ): 11.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84 Octanol/air (Koa) model: 0.182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.936 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.0014 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.188 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2473 Log Koc: 3.393 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 = 2.198 (BCF = 157.6) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 1.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.211E+005 hours (3.005E+004 days) Half-Life from Model Lake : 7.867E+006 hours (3.278E+005 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.076 2.38 1000 Water 13.9 900 1000 Soil 72.7 1.8e+003 1000 Sediment 13.3 8.1e+003 0 Persistence Time: 1.3e+003 hr
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