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- Double-bond stereo
2-{2-[(1E)-1-Heptadecen-1-yl]-4,5-dihydro-1H-imidazol-1-yl}ethanol
CCCCCCCCCCCCCCC/C=C/C1=NCCN1CCO
InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h16-17,25H,2-15,18-21H2,1H3/b17-16+
BNGLZYYFFZFNDJ-WUKNDPDISA-N
CSID:4940600, http://www.chemspider.com/Chemical-Structure.4940600.html (accessed 18:01, Apr 24, 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) = 7.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.24 (Adapted Stein & Brown method) Melting Pt (deg C): 175.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-010 (Modified Grain method) Subcooled liquid VP: 8.45E-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): 0.002354 log Kow used: 7.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.546E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.51 (KowWin est) Log Kaw used: -6.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8478 Biowin2 (Non-Linear Model) : 0.7294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8827 (weeks ) Biowin4 (Primary Survey Model) : 3.7404 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6732 Biowin6 (MITI Non-Linear Model): 0.6964 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6003 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.13E-006 Pa (8.45E-009 mm Hg) Log Koa (Koawin est ): 14.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66 Octanol/air (Koa) model: 34.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.2394 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 171.8394 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.781 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.747 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.063E+005 Log Koc: 5.314 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 = 2.606 (BCF = 403.9) log Kow used: 7.51 (estimated) Volatilization from Water: Henry LC: 5.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.958E+005 hours (8157 days) Half-Life from Model Lake : 2.136E+006 hours (8.899E+004 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0532 1.51 1000 Water 3.84 360 1000 Soil 29.3 720 1000 Sediment 66.8 3.24e+003 0 Persistence Time: 1.25e+003 hr
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