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1-(1-Benzyl-1H-imidazol-2-yl)methanamine
c1ccc(cc1)Cn2ccnc2CN
InChI=1S/C11H13N3/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9,12H2
WAKASDKZDPCQPA-UHFFFAOYSA-N
CSID:11879354, http://www.chemspider.com/Chemical-Structure.11879354.html (accessed 11:04, Apr 23, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.48 (Adapted Stein & Brown method) Melting Pt (deg C): 124.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.15E-006 (Modified Grain method) Subcooled liquid VP: 7.04E-005 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): 6.766e+004 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10845 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.604E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -7.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9403 Biowin2 (Non-Linear Model) : 0.9630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8318 (weeks ) Biowin4 (Primary Survey Model) : 3.6258 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1345 Biowin6 (MITI Non-Linear Model): 0.0709 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5489 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): 0.00939 Pa (7.04E-005 mm Hg) Log Koa (Koawin est ): 8.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00032 Octanol/air (Koa) model: 8.77E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0114 Mackay model : 0.0249 Octanol/air (Koa) model: 0.00697 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.9198 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.027 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1593 Log Koc: 3.202 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 = 0.096 (BCF = 1.248) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 7.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.092E+006 hours (4.548E+004 days) Half-Life from Model Lake : 1.191E+007 hours (4.961E+005 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0156 2.05 1000 Water 34.8 360 1000 Soil 65.1 720 1000 Sediment 0.0702 3.24e+003 0 Persistence Time: 588 hr
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