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N-[2-(1H-Benzimidazol-2-yl)ethyl]ethenaminium
n2c1ccccc1nc2CC[NH2+]\C=C
InChI=1S/C11H13N3/c1-2-12-8-7-11-13-9-5-3-4-6-10(9)14-11/h2-6,12H,1,7-8H2,(H,13,14)/p+1
QRAAKFNCSOGSNI-UHFFFAOYSA-O
CSID:5891395, http://www.chemspider.com/Chemical-Structure.5891395.html (accessed 22:30, May 16, 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) = 1.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.89 (Adapted Stein & Brown method) Melting Pt (deg C): 142.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-007 (Modified Grain method) Subcooled liquid VP: 7.91E-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): 4.282e+004 log Kow used: 1.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6752.9 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 : 2.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.940E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.27 (KowWin est) Log Kaw used: -8.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.332 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8669 Biowin2 (Non-Linear Model) : 0.8846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7350 (weeks-months) Biowin4 (Primary Survey Model) : 3.5523 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2335 Biowin6 (MITI Non-Linear Model): 0.0917 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3153 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): 0.00105 Pa (7.91E-006 mm Hg) Log Koa (Koawin est ): 9.332 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00284 Octanol/air (Koa) model: 0.000527 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0932 Mackay model : 0.185 Octanol/air (Koa) model: 0.0405 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.0674 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.713 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1197 Log Koc: 3.078 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 = 0.275 (BCF = 1.885) log Kow used: 1.27 (estimated) Volatilization from Water: Henry LC: 2.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.779E+006 hours (1.575E+005 days) Half-Life from Model Lake : 4.123E+007 hours (1.718E+006 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00283 1.41 1000 Water 37.2 900 1000 Soil 62.7 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.09e+003 hr
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