Try beta.chemspider
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(5-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
COc1ccc2c(c1)nc([nH]2)SCC(=O)Nc3ccc4c(c3)OCCO4
InChI=1S/C18H17N3O4S/c1-23-12-3-4-13-14(9-12)21-18(20-13)26-10-17(22)19-11-2-5-15-16(8-11)25-7-6-24-15/h2-5,8-9H,6-7,10H2,1H3,(H,19,22)(H,20,21)
UDKHFRSECDGNEQ-UHFFFAOYSA-N
CSID:1093864, http://www.chemspider.com/Chemical-Structure.1093864.html (accessed 12:03, May 18, 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) = 0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.82 (Adapted Stein & Brown method) Melting Pt (deg C): 282.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.5E-015 (Modified Grain method) Subcooled liquid VP: 3.85E-012 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): 933.2 log Kow used: 0.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16346 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.880E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.81 (KowWin est) Log Kaw used: -16.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2181 Biowin2 (Non-Linear Model) : 0.0150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2487 (months ) Biowin4 (Primary Survey Model) : 3.5749 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0645 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8687 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): 5.13E-010 Pa (3.85E-012 mm Hg) Log Koa (Koawin est ): 17.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.84E+003 Octanol/air (Koa) model: 3.46E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 442.4868 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.404 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.4 Log Koc: 2.091 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: 0.81 (estimated) Volatilization from Water: Henry LC: 1.12E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.007E+015 hours (4.198E+013 days) Half-Life from Model Lake : 1.099E+016 hours (4.579E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 5.74e-006 0.523 1000 Water 45.2 1.44e+003 1000 Soil 54.7 2.88e+003 1000 Sediment 0.0936 1.3e+004 0 Persistence Time: 1.25e+003 hr
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