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2-(2-{[2-(2-Chlorophenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)-1-(1-piperidinyl)ethanone
c1ccc2c(c1)nc(n2CC(=O)N3CCCCC3)SCCOc4ccccc4Cl
InChI=1S/C22H24ClN3O2S/c23-17-8-2-5-11-20(17)28-14-15-29-22-24-18-9-3-4-10-19(18)26(22)16-21(27)25-12-6-1-7-13-25/h2-5,8-11H,1,6-7,12-16H2
PZBVXYDVWRWYEC-UHFFFAOYSA-N
CSID:13144913, http://www.chemspider.com/Chemical-Structure.13144913.html (accessed 15:48, May 21, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.03 (Adapted Stein & Brown method) Melting Pt (deg C): 264.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.7E-014 (Modified Grain method) Subcooled liquid VP: 4.03E-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): 0.01605 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.33E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.419E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -13.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7025 Biowin2 (Non-Linear Model) : 0.4569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9301 (months ) Biowin4 (Primary Survey Model) : 3.3446 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0736 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2416 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): 5.37E-009 Pa (4.03E-011 mm Hg) Log Koa (Koawin est ): 19.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 558 Octanol/air (Koa) model: 7.46E+006 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 = 268.1445 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.720 Min 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 : 3.287E+005 Log Koc: 5.517 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 = 3.893 (BCF = 7812) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 7.33E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.656E+012 hours (6.901E+010 days) Half-Life from Model Lake : 1.807E+013 hours (7.528E+011 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 7.73e-005 0.957 1000 Water 2.5 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 46.6 1.3e+004 0 Persistence Time: 5.15e+003 hr
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