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N-{1-Methyl-2-[(4-methyl-1-piperidinyl)methyl]-1H-benzimidazol-5-yl}cyclohexanecarboxamide
CC1CCN(CC1)Cc2nc3cc(ccc3n2C)NC(=O)C4CCCCC4
InChI=1S/C22H32N4O/c1-16-10-12-26(13-11-16)15-21-24-19-14-18(8-9-20(19)25(21)2)23-22(27)17-6-4-3-5-7-17/h8-9,14,16-17H,3-7,10-13,15H2,1-2H3,(H,23,27)
JBHBAEDOEXMZOF-UHFFFAOYSA-N
CSID:20314838, http://www.chemspider.com/Chemical-Structure.20314838.html (accessed 14:12, Jun 16, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.43 (Adapted Stein & Brown method) Melting Pt (deg C): 253.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-013 (Modified Grain method) Subcooled liquid VP: 1.48E-010 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): 0.9514 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.461 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.411E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -12.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5770 Biowin2 (Non-Linear Model) : 0.1473 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0758 (months ) Biowin4 (Primary Survey Model) : 3.2335 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1702 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2606 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): 1.97E-008 Pa (1.48E-010 mm Hg) Log Koa (Koawin est ): 16.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 152 Octanol/air (Koa) model: 1.05E+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 = 231.8426 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 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 : 2.746E+005 Log Koc: 5.439 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 = 2.637 (BCF = 433.7) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.213E+010 hours (3.839E+009 days) Half-Life from Model Lake : 1.005E+012 hours (4.188E+010 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.00056 1.11 1000 Water 8.09 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 5.37 1.3e+004 0 Persistence Time: 2.98e+003 hr
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