Try beta.chemspider
N-Cyclohexyl-2-({1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-benzimidazol-2-yl}sulfanyl)acetamide
c1ccc2c(c1)nc(n2CC(=O)N3CCCC3)SCC(=O)NC4CCCCC4
InChI=1S/C21H28N4O2S/c26-19(22-16-8-2-1-3-9-16)15-28-21-23-17-10-4-5-11-18(17)25(21)14-20(27)24-12-6-7-13-24/h4-5,10-11,16H,1-3,6-9,12-15H2,(H,22,26)
KANXTQDMKGHUIB-UHFFFAOYSA-N
CSID:2475766, http://www.chemspider.com/Chemical-Structure.2475766.html (accessed 00:29, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.49 (Adapted Stein & Brown method) Melting Pt (deg C): 284.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.89E-015 (Modified Grain method) Subcooled liquid VP: 2.89E-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): 1.605 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 356.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.277E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -14.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9772 Biowin2 (Non-Linear Model) : 0.9372 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2056 (months ) Biowin4 (Primary Survey Model) : 3.6807 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0955 Biowin6 (MITI Non-Linear Model): 0.0193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6701 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): 3.85E-010 Pa (2.89E-012 mm Hg) Log Koa (Koawin est ): 18.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.79E+003 Octanol/air (Koa) model: 3.33E+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 = 253.6010 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.506 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 : 1.786E+004 Log Koc: 4.252 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 = 2.255 (BCF = 179.8) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.25E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.374E+012 hours (3.906E+011 days) Half-Life from Model Lake : 1.023E+014 hours (4.261E+012 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.000367 1.01 1000 Water 8.76 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.77 1.3e+004 0 Persistence Time: 2.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight