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3-(1-Undecyl-1H-benzimidazol-2-yl)-1-propanol
CCCCCCCCCCCn1c2ccccc2nc1CCCO
InChI=1S/C21H34N2O/c1-2-3-4-5-6-7-8-9-12-17-23-20-15-11-10-14-19(20)22-21(23)16-13-18-24/h10-11,14-15,24H,2-9,12-13,16-18H2,1H3
UVQIZRNVGPIGHV-UHFFFAOYSA-N
CSID:2376855, http://www.chemspider.com/Chemical-Structure.2376855.html (accessed 18:23, May 16, 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) = 6.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.16 (Adapted Stein & Brown method) Melting Pt (deg C): 205.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-012 (Modified Grain method) Subcooled liquid VP: 1.85E-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): 0.01374 log Kow used: 6.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034527 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.122E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.76 (KowWin est) Log Kaw used: -6.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9120 Biowin2 (Non-Linear Model) : 0.8646 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8522 (weeks ) Biowin4 (Primary Survey Model) : 3.7009 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4606 Biowin6 (MITI Non-Linear Model): 0.3817 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3799 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): 2.47E-008 Pa (1.85E-010 mm Hg) Log Koa (Koawin est ): 13.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 122 Octanol/air (Koa) model: 3.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.9466 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.167 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 : 2.8E+004 Log Koc: 4.447 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 = 2.353 (BCF = 225.6) log Kow used: 6.76 (estimated) Volatilization from Water: Henry LC: 9.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.125E+005 hours (4688 days) Half-Life from Model Lake : 1.228E+006 hours (5.115E+004 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.0825 2.33 1000 Water 4.45 360 1000 Soil 31.2 720 1000 Sediment 64.3 3.24e+003 0 Persistence Time: 1.2e+003 hr
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