- 1 of 1 defined stereocentres
3-(1H-Benzimidazol-2-yl)-L-alanine
C1=CC=C2C(=C1)NC(=N2)C[C@@H](C(=O)O)N
InChI=1S/C10H11N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h1-4,6H,5,11H2,(H,12,13)(H,14,15)/t6-/m0/s1
UERIWNMZWSIKSK-LURJTMIESA-N
CSID:8902252, http://www.chemspider.com/Chemical-Structure.8902252.html (accessed 09:41, Apr 19, 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) = -2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.61 (Adapted Stein & Brown method) Melting Pt (deg C): 306.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-011 (Modified Grain method) Subcooled liquid VP: 3.34E-008 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): 1.938e+004 log Kow used: -2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7658.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.288E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.04 (KowWin est) Log Kaw used: -12.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9310 Biowin2 (Non-Linear Model) : 0.9187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0599 (weeks ) Biowin4 (Primary Survey Model) : 3.9120 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2426 Biowin6 (MITI Non-Linear Model): 0.0917 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5308 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): 4.45E-006 Pa (3.34E-008 mm Hg) Log Koa (Koawin est ): 10.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.674 Octanol/air (Koa) model: 0.00668 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 0.348 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.7671 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.997 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.14 Log Koc: 1.593 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 = 0.500 (BCF = 3.162) log Kow used: -2.04 (estimated) Volatilization from Water: Henry LC: 8.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.023E+011 hours (4.262E+009 days) Half-Life from Model Lake : 1.116E+012 hours (4.649E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.23e-005 1.99 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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