2-({[3-Chloro-4-(4-morpholinyl)-2-pyridinyl]methyl}sulfinyl)-6-methoxy-1H-benzimidazole
COc1ccc2c(c1)[nH]c(n2)S(=O)Cc3c(c(ccn3)N4CCOCC4)Cl
InChI=1S/C18H19ClN4O3S/c1-25-12-2-3-13-14(10-12)22-18(21-13)27(24)11-15-17(19)16(4-5-20-15)23-6-8-26-9-7-23/h2-5,10H,6-9,11H2,1H3,(H,21,22)
OGHHMBMLUJWHGH-UHFFFAOYSA-N
CSID:113859, http://www.chemspider.com/Chemical-Structure.113859.html (accessed 11:19, Apr 19, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.45 (Adapted Stein & Brown method) Melting Pt (deg C): 275.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-014 (Modified Grain method) Subcooled liquid VP: 9.21E-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): 14.93 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4781e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.738E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -19.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2039 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5576 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8560 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3491 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1233 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): 1.23E-009 Pa (9.21E-012 mm Hg) Log Koa (Koawin est ): 22.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44E+003 Octanol/air (Koa) model: 8.07E+009 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 = 186.8824 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.687 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 : 658.9 Log Koc: 2.819 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 = 1.346 (BCF = 22.18) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 3.4E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.474E+018 hours (1.447E+017 days) Half-Life from Model Lake : 3.789E+019 hours (1.579E+018 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 1.64e-010 1.37 1000 Water 9.98 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 0.126 3.89e+004 0 Persistence Time: 5.32e+003 hr
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