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{2-[(4-Methylbenzyl)sulfanyl]-1H-benzimidazol-1-yl}(2-thienyl)methanone
Cc1ccc(cc1)CSc2nc3ccccc3n2C(=O)c4cccs4
InChI=1S/C20H16N2OS2/c1-14-8-10-15(11-9-14)13-25-20-21-16-5-2-3-6-17(16)22(20)19(23)18-7-4-12-24-18/h2-12H,13H2,1H3
UGIHZOYDJZCMOF-UHFFFAOYSA-N
CSID:1038609, http://www.chemspider.com/Chemical-Structure.1038609.html (accessed 00:38, Jul 7, 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) = 5.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.01 (Adapted Stein & Brown method) Melting Pt (deg C): 240.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-012 (Modified Grain method) Subcooled liquid VP: 8.54E-010 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): 0.04485 log Kow used: 5.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023613 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.309E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.92 (KowWin est) Log Kaw used: -8.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6287 Biowin2 (Non-Linear Model) : 0.1694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3189 (weeks-months) Biowin4 (Primary Survey Model) : 3.2533 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2960 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5928 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): 1.14E-007 Pa (8.54E-010 mm Hg) Log Koa (Koawin est ): 14.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.3 Octanol/air (Koa) model: 108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.3102 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.04E+004 Log Koc: 4.956 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 = 3.855 (BCF = 7169) log Kow used: 5.92 (estimated) Volatilization from Water: Henry LC: 4.61E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.425E+007 hours (1.01E+006 days) Half-Life from Model Lake : 2.645E+008 hours (1.102E+007 days) Removal In Wastewater Treatment: Total removal: 91.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.01 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 0.0203 1.15 1000 Water 4.37 900 1000 Soil 38.4 1.8e+003 1000 Sediment 57.3 8.1e+003 0 Persistence Time: 2.44e+003 hr
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