Try beta.chemspider
1-Heptyl-1H-imidazole
CCCCCCCn1ccnc1
InChI=1S/C10H18N2/c1-2-3-4-5-6-8-12-9-7-11-10-12/h7,9-10H,2-6,8H2,1H3
NQQMTFKCFYHSBJ-UHFFFAOYSA-N
CSID:162269, http://www.chemspider.com/Chemical-Structure.162269.html (accessed 22:45, Jun 15, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 299.07 (Adapted Stein & Brown method) Melting Pt (deg C): 67.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000827 (Modified Grain method) Subcooled liquid VP: 0.00205 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): 59.23 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.766 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.055E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -1.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7768 Biowin2 (Non-Linear Model) : 0.9235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1301 (weeks ) Biowin4 (Primary Survey Model) : 3.8769 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5391 Biowin6 (MITI Non-Linear Model): 0.6643 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3084 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): 0.273 Pa (0.00205 mm Hg) Log Koa (Koawin est ): 5.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E-005 Octanol/air (Koa) model: 4.85E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000396 Mackay model : 0.000877 Octanol/air (Koa) model: 3.88E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.1171 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.909 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000637 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 649.5 Log Koc: 2.813 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 = 2.035 (BCF = 108.5) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 0.000439 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.036 hours Half-Life from Model Lake : 141.2 hours (5.885 days) Removal In Wastewater Treatment: Total removal: 27.42 percent Total biodegradation: 0.17 percent Total sludge adsorption: 12.99 percent Total to Air: 14.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.89 5.82 1000 Water 18.2 360 1000 Soil 80 720 1000 Sediment 0.893 3.24e+003 0 Persistence Time: 408 hr
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