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5-(1H-Benzimidazol-2-ylsulfanyl)-2-furaldehyde
c1ccc2c(c1)[nH]c(n2)Sc3ccc(o3)C=O
InChI=1S/C12H8N2O2S/c15-7-8-5-6-11(16-8)17-12-13-9-3-1-2-4-10(9)14-12/h1-7H,(H,13,14)
CATAEVIKQDVMNF-UHFFFAOYSA-N
CSID:608555, http://www.chemspider.com/Chemical-Structure.608555.html (accessed 06:02, Jun 1, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.93 (Adapted Stein & Brown method) Melting Pt (deg C): 192.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-009 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 240.2 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 514 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.265E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -9.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9159 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6817 (weeks-months) Biowin4 (Primary Survey Model) : 3.6920 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4461 Biowin6 (MITI Non-Linear Model): 0.2570 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3861 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): 1.87E-005 Pa (1.4E-007 mm Hg) Log Koa (Koawin est ): 12.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.161 Octanol/air (Koa) model: 0.265 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.853 Mackay model : 0.928 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 302.8615 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.428 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 789 Log Koc: 2.897 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 = 1.126 (BCF = 13.36) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 5.31E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.723E+008 hours (7.18E+006 days) Half-Life from Model Lake : 1.88E+009 hours (7.833E+007 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 0.000411 0.848 1000 Water 17.5 900 1000 Soil 82.4 1.8e+003 1000 Sediment 0.114 8.1e+003 0 Persistence Time: 1.59e+003 hr
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