3-(1H-Benzimidazol-2-yl)propanoic acid
c1ccc2c(c1)[nH]c(n2)CCC(=O)O
InChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)
XYWJNTOURDMTPI-UHFFFAOYSA-N
CSID:59134, http://www.chemspider.com/Chemical-Structure.59134.html (accessed 06:30, Mar 29, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.30 (Adapted Stein & Brown method) Melting Pt (deg C): 175.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-008 (Modified Grain method) Subcooled liquid VP: 9.05E-007 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): 6043 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5307.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.019E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -9.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7844 Biowin2 (Non-Linear Model) : 0.8217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0686 (weeks ) Biowin4 (Primary Survey Model) : 3.8904 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3540 Biowin6 (MITI Non-Linear Model): 0.2601 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5453 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): 0.000121 Pa (9.05E-007 mm Hg) Log Koa (Koawin est ): 11.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0249 Octanol/air (Koa) model: 0.0509 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.473 Mackay model : 0.665 Octanol/air (Koa) model: 0.803 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.9850 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.395 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.569 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.51 Log Koc: 1.499 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: 1.53 (estimated) Volatilization from Water: Henry LC: 3.99E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.024E+008 hours (8.432E+006 days) Half-Life from Model Lake : 2.208E+009 hours (9.199E+007 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.000181 2.79 1000 Water 28.7 360 1000 Soil 71.2 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 655 hr
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