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N-[(1-Butyl-1H-imidazol-2-yl)methyl]-2-propanamine
CCCCn1ccnc1CNC(C)C
InChI=1S/C11H21N3/c1-4-5-7-14-8-6-12-11(14)9-13-10(2)3/h6,8,10,13H,4-5,7,9H2,1-3H3
CYOFDGSQELYGSC-UHFFFAOYSA-N
CSID:3964286, http://www.chemspider.com/Chemical-Structure.3964286.html (accessed 13:50, Jun 14, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.16 (Adapted Stein & Brown method) Melting Pt (deg C): 97.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.66E-005 (Modified Grain method) Subcooled liquid VP: 0.000388 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): 6550 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7525.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.23E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.005E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -5.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9168 Biowin2 (Non-Linear Model) : 0.9604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0903 (weeks ) Biowin4 (Primary Survey Model) : 3.8783 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2239 Biowin6 (MITI Non-Linear Model): 0.1156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1709 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): 0.0517 Pa (0.000388 mm Hg) Log Koa (Koawin est ): 7.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.8E-005 Octanol/air (Koa) model: 1.08E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00209 Mackay model : 0.00462 Octanol/air (Koa) model: 0.000862 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.3953 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.700 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 981.6 Log Koc: 2.992 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 = 0.974 (BCF = 9.418) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 8.23E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9943 hours (414.3 days) Half-Life from Model Lake : 1.086E+005 hours (4525 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 0.142 1.4 1000 Water 29.3 360 1000 Soil 70.5 720 1000 Sediment 0.126 3.24e+003 0 Persistence Time: 444 hr
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