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N-(4-Chlorophenyl)-2-[(5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CCOc1ccc2c(c1)nc([nH]2)SCC(=O)Nc3ccc(cc3)Cl
InChI=1S/C17H16ClN3O2S/c1-2-23-13-7-8-14-15(9-13)21-17(20-14)24-10-16(22)19-12-5-3-11(18)4-6-12/h3-9H,2,10H2,1H3,(H,19,22)(H,20,21)
JOJVZTFRCULLKV-UHFFFAOYSA-N
CSID:921795, http://www.chemspider.com/Chemical-Structure.921795.html (accessed 01:06, Jul 6, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.46 (Adapted Stein & Brown method) Melting Pt (deg C): 270.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-014 (Modified Grain method) Subcooled liquid VP: 1.69E-011 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): 2.65 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5601 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.019E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -14.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7349 Biowin2 (Non-Linear Model) : 0.6888 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0806 (months ) Biowin4 (Primary Survey Model) : 3.4429 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1204 Biowin6 (MITI Non-Linear Model): 0.0146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6517 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): 2.25E-009 Pa (1.69E-011 mm Hg) Log Koa (Koawin est ): 18.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+003 Octanol/air (Koa) model: 8.36E+005 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 = 215.2626 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4110 Log Koc: 3.614 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 = 2.273 (BCF = 187.4) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 5.21E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.138E+013 hours (8.907E+011 days) Half-Life from Model Lake : 2.332E+014 hours (9.717E+012 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 2.44e-005 1.19 1000 Water 8.67 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.84 1.3e+004 0 Persistence Time: 2.9e+003 hr
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