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N-[3-(1-Methyl-1H-benzimidazol-2-yl)propyl]cyclohexanecarboxamide
Cn1c2ccccc2nc1CCCNC(=O)C3CCCCC3
InChI=1S/C18H25N3O/c1-21-16-11-6-5-10-15(16)20-17(21)12-7-13-19-18(22)14-8-3-2-4-9-14/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3,(H,19,22)
UEXBRBDFPINXGJ-UHFFFAOYSA-N
CSID:2411725, http://www.chemspider.com/Chemical-Structure.2411725.html (accessed 12:15, May 4, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.29 (Adapted Stein & Brown method) Melting Pt (deg C): 223.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.27E-011 (Modified Grain method) Subcooled liquid VP: 7.03E-009 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): 4.284 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.195 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.847E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -9.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8698 Biowin2 (Non-Linear Model) : 0.8834 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4084 (weeks-months) Biowin4 (Primary Survey Model) : 3.5526 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1355 Biowin6 (MITI Non-Linear Model): 0.0500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8235 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): 9.37E-007 Pa (7.03E-009 mm Hg) Log Koa (Koawin est ): 13.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2 Octanol/air (Koa) model: 7.31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.7638 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.090 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.761E+004 Log Koc: 4.441 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 = 2.420 (BCF = 263.2) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 9.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.099E+008 hours (4.578E+006 days) Half-Life from Model Lake : 1.199E+009 hours (4.995E+007 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.0107 2.18 1000 Water 11.6 900 1000 Soil 85.3 1.8e+003 1000 Sediment 3.07 8.1e+003 0 Persistence Time: 1.75e+003 hr
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