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- Double-bond stereo
4-[(3E)-6-Cyclohexyl-3-hexen-1-yl]-1H-imidazole
c1c(nc[nH]1)CC/C=C/CCC2CCCCC2
InChI=1S/C15H24N2/c1(2-7-11-15-12-16-13-17-15)4-8-14-9-5-3-6-10-14/h1-2,12-14H,3-11H2,(H,16,17)/b2-1+
JFGALMNHKIPJOE-OWOJBTEDSA-N
CSID:13415449, http://www.chemspider.com/Chemical-Structure.13415449.html (accessed 05:50, Apr 27, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.74 (Adapted Stein & Brown method) Melting Pt (deg C): 143.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-007 (Modified Grain method) Subcooled liquid VP: 4.55E-006 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): 0.4809 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.831E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -2.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.439 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6916 Biowin2 (Non-Linear Model) : 0.5710 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6108 (weeks-months) Biowin4 (Primary Survey Model) : 3.4440 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2533 Biowin6 (MITI Non-Linear Model): 0.1587 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1063 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): 0.000607 Pa (4.55E-006 mm Hg) Log Koa (Koawin est ): 8.439 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00495 Octanol/air (Koa) model: 6.75E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.152 Mackay model : 0.283 Octanol/air (Koa) model: 0.00537 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.3894 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 168.9894 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.795 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.416E+004 Log Koc: 4.151 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 = 3.617 (BCF = 4144) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 3.63E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 26.14 hours (1.089 days) Half-Life from Model Lake : 413 hours (17.21 days) Removal In Wastewater Treatment: Total removal: 89.54 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.69 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0245 0.908 1000 Water 6.14 900 1000 Soil 45.7 1.8e+003 1000 Sediment 48.2 8.1e+003 0 Persistence Time: 1.91e+003 hr
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