Try beta.chemspider
4-(6-Chloro-1H-benzimidazol-2-yl)benzoic acid
c1cc(ccc1c2[nH]c3cc(ccc3n2)Cl)C(=O)O
InChI=1S/C14H9ClN2O2/c15-10-5-6-11-12(7-10)17-13(16-11)8-1-3-9(4-2-8)14(18)19/h1-7H,(H,16,17)(H,18,19)
NZFGXUUCPFNSSR-UHFFFAOYSA-N
CSID:333858, http://www.chemspider.com/Chemical-Structure.333858.html (accessed 01:24, May 17, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.02 (Adapted Stein & Brown method) Melting Pt (deg C): 228.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-011 (Modified Grain method) Subcooled liquid VP: 3.97E-009 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): 17.24 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.20E-013 atm-m3/mole Group Method: 4.77E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.474E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -10.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6122 Biowin2 (Non-Linear Model) : 0.3878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4778 (weeks-months) Biowin4 (Primary Survey Model) : 3.2967 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3415 Biowin6 (MITI Non-Linear Model): 0.0928 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0314 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): 5.29E-007 Pa (3.97E-009 mm Hg) Log Koa (Koawin est ): 14.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67 Octanol/air (Koa) model: 47.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.9500 E-12 cm3/molecule-sec Half-Life = 0.536 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.434 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 578.6 Log Koc: 2.762 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: 3.52 (estimated) Volatilization from Water: Henry LC: 4.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.302E+009 hours (9.592E+007 days) Half-Life from Model Lake : 2.511E+010 hours (1.046E+009 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.00104 12.9 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.88 8.1e+003 0 Persistence Time: 1.84e+003 hr
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