Try beta.chemspider
(1H-Benzimidazol-2-ylsulfanyl)acetic acid
c1ccc2c(c1)[nH]c(n2)SCC(=O)O
InChI=1S/C9H8N2O2S/c12-8(13)5-14-9-10-6-3-1-2-4-7(6)11-9/h1-4H,5H2,(H,10,11)(H,12,13)
UYNVBLJQBCTRKV-UHFFFAOYSA-N
CSID:121456, http://www.chemspider.com/Chemical-Structure.121456.html (accessed 23:45, Apr 25, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.95 (Adapted Stein & Brown method) Melting Pt (deg C): 190.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-009 (Modified Grain method) Subcooled liquid VP: 2.62E-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): 3986 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7538.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.95E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.320E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -11.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7211 Biowin2 (Non-Linear Model) : 0.6670 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1036 (weeks ) Biowin4 (Primary Survey Model) : 3.9329 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3561 Biowin6 (MITI Non-Linear Model): 0.1914 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6671 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): 3.49E-005 Pa (2.62E-007 mm Hg) Log Koa (Koawin est ): 13.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0859 Octanol/air (Koa) model: 3.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.756 Mackay model : 0.873 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.9839 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.815 (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: 1.63 (estimated) Volatilization from Water: Henry LC: 7.95E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.063E+010 hours (4.428E+008 days) Half-Life from Model Lake : 1.159E+011 hours (4.831E+009 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 8.61e-006 1.25 1000 Water 27.4 360 1000 Soil 72.5 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 667 hr
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