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N-{3-[1-(2-Phenoxyethyl)-1H-benzimidazol-2-yl]propyl}cyclohexanecarboxamide
c1ccc(cc1)OCCn2c3ccccc3nc2CCCNC(=O)C4CCCCC4
InChI=1S/C25H31N3O2/c29-25(20-10-3-1-4-11-20)26-17-9-16-24-27-22-14-7-8-15-23(22)28(24)18-19-30-21-12-5-2-6-13-21/h2,5-8,12-15,20H,1,3-4,9-11,16-19H2,(H,26,29)
RMRJEPVMLHJTGQ-UHFFFAOYSA-N
CSID:2411720, http://www.chemspider.com/Chemical-Structure.2411720.html (accessed 11:13, May 9, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.11 (Adapted Stein & Brown method) Melting Pt (deg C): 273.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-014 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 0.03247 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.089314 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.369E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -11.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0793 Biowin2 (Non-Linear Model) : 0.9897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1378 (months ) Biowin4 (Primary Survey Model) : 3.4815 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1545 Biowin6 (MITI Non-Linear Model): 0.0375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7729 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): 1.51E-009 Pa (1.13E-011 mm Hg) Log Koa (Koawin est ): 17.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+003 Octanol/air (Koa) model: 6.82E+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 = 149.4086 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.859 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 : 9.003E+005 Log Koc: 5.954 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 = 3.754 (BCF = 5679) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 5.3E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.225E+010 hours (9.269E+008 days) Half-Life from Model Lake : 2.427E+011 hours (1.011E+010 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.0111 1.72 1000 Water 3.43 1.44e+003 1000 Soil 48.1 2.88e+003 1000 Sediment 48.4 1.3e+004 0 Persistence Time: 4.03e+003 hr
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