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N-(2-{1-[2-(2-Methoxyphenoxy)ethyl]-1H-benzimidazol-2-yl}ethyl)cyclohexanecarboxamide
COc1ccccc1OCCn2c3ccccc3nc2CCNC(=O)C4CCCCC4
InChI=1S/C25H31N3O3/c1-30-22-13-7-8-14-23(22)31-18-17-28-21-12-6-5-11-20(21)27-24(28)15-16-26-25(29)19-9-3-2-4-10-19/h5-8,11-14,19H,2-4,9-10,15-18H2,1H3,(H,26,29)
HDNSUXBSIOUMDT-UHFFFAOYSA-N
CSID:4984761, http://www.chemspider.com/Chemical-Structure.4984761.html (accessed 15:59, May 22, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.15 (Adapted Stein & Brown method) Melting Pt (deg C): 279.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.39E-015 (Modified Grain method) Subcooled liquid VP: 5.43E-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): 0.1598 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.912E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -13.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0755 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0223 (months ) Biowin4 (Primary Survey Model) : 3.5307 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2449 Biowin6 (MITI Non-Linear Model): 0.0514 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8232 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): 7.24E-010 Pa (5.43E-012 mm Hg) Log Koa (Koawin est ): 17.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.14E+003 Octanol/air (Koa) model: 1.85E+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 = 145.9223 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.880 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 : 3.547E+005 Log Koc: 5.550 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 = 3.041 (BCF = 1098) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 2.36E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.094E+011 hours (2.122E+010 days) Half-Life from Model Lake : 5.557E+012 hours (2.315E+011 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 0.00288 1.76 1000 Water 6.9 1.44e+003 1000 Soil 77.6 2.88e+003 1000 Sediment 15.5 1.3e+004 0 Persistence Time: 3.2e+003 hr
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